aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)

C66H98N8O6 — CID 160865600

IUPACaniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)
SMILESCC.CC.CC.CC.Cc1cccc(C)c1[N+](=O)[O-].Cc1cccc(N)c1[N+](=O)[O-].Cc1cccc(Nc2ccccc2)c1N.Cc1cccc(Nc2ccccc2)c1[N+](=O)[O-].Cc1ccccc1.Nc1ccccc1.[3H]C.[3H]C.[3H]C.[3H]C
InChIInChI=1S/C13H12N2O2.C13H14N2.C8H9NO2.C7H8N2O2.C7H8.C6H7N.4C2H6.4CH4/c1-10-6-5-9-12(13(10)15(16)17)14-11-7-3-2-4-8-11;1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11;1-6-4-3-5-7(2)8(6)9(10)11;1-5-3-2-4-6(8)7(5)9(10)11;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;4*1-2;;;;/h2-9,14H,1H3;2-9,15H,14H2,1H3;3-5H,1-2H3;2-4H,8H2,1H3;2-6H,1H3;1-5H,7H2;4*1-2H3;4*1H4/i;;;;;;;;;;4*1T
InChIKeySLBPLXPVSJFQBN-AVXDBNIZSA-N
MW1107.59 g/mol
LogP20.58
Rot. Bonds7

About aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)

aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane) (PubChem CID 160865600) has the molecular formula C66H98N8O6 and a molecular weight of 1107.59 g/mol. Its IUPAC name is aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane).

Molecular Properties

Compound Nameaniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)
PubChem CID160865600
Molecular FormulaC66H98N8O6
Molecular Weight1107.59 g/mol
Exact Mass1106.79
IUPAC Nameaniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)
SMILESCC.CC.CC.CC.Cc1cccc(C)c1[N+](=O)[O-].Cc1cccc(N)c1[N+](=O)[O-].Cc1cccc(Nc2ccccc2)c1N.Cc1cccc(Nc2ccccc2)c1[N+](=O)[O-].Cc1ccccc1.Nc1ccccc1.[3H]C.[3H]C.[3H]C.[3H]C
InChIInChI=1S/C13H12N2O2.C13H14N2.C8H9NO2.C7H8N2O2.C7H8.C6H7N.4C2H6.4CH4/c1-10-6-5-9-12(13(10)15(16)17)14-11-7-3-2-4-8-11;1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11;1-6-4-3-5-7(2)8(6)9(10)11;1-5-3-2-4-6(8)7(5)9(10)11;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;4*1-2;;;;/h2-9,14H,1H3;2-9,15H,14H2,1H3;3-5H,1-2H3;2-4H,8H2,1H3;2-6H,1H3;1-5H,7H2;4*1-2H3;4*1H4/i;;;;;;;;;;4*1T
InChIKeySLBPLXPVSJFQBN-AVXDBNIZSA-N
XLogP20.58
TPSA231.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.59
LogP ≤ 520.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane) with MolForge

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Related Compounds

3-methyl-1-N-phenylbenzene-1,2-diamine
CID 53424314
3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80850965
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80762804
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
5-(3-methylphenyl)-2-nitro-N-phenylaniline
CID 122581103
4-N-(1-nitronaphthalen-2-yl)benzene-1,4-diamine
CID 122483582
2-methylaniline;1,3-xylene;1,4-xylene
CID 159970542
3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine
CID 80728847

Frequently Asked Questions

What is the IUPAC name of aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)?
The IUPAC name of aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane) (CID 160865600) is aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane).
What is the SMILES notation for aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)?
The canonical SMILES for aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane) is CC.CC.CC.CC.Cc1cccc(C)c1[N+](=O)[O-].Cc1cccc(N)c1[N+](=O)[O-].Cc1cccc(Nc2ccccc2)c1N.Cc1cccc(Nc2ccccc2)c1[N+](=O)[O-].Cc1ccccc1.Nc1ccccc1.[3H]C.[3H]C.[3H]C.[3H]C.
What is the InChIKey of aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)?
The InChIKey is SLBPLXPVSJFQBN-AVXDBNIZSA-N. The full InChI is InChI=1S/C13H12N2O2.C13H14N2.C8H9NO2.C7H8N2O2.C7H8.C6H7N.4C2H6.4CH4/c1-10-6-5-9-12(13(10)15(16)17)14-11-7-3-2-4-8-11;1-10-6-5-9-12(13(10)14)15-11-7-3-2-4-8-11;1-6-4-3-5-7(2)8(6)9(10)11;1-5-3-2-4-6(8)7(5)9(10)11;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;4*1-2;;;;/h2-9,14H,1H3;2-9,15H,14H2,1H3;3-5H,1-2H3;2-4H,8H2,1H3;2-6H,1H3;1-5H,7H2;4*1-2H3;4*1H4/i;;;;;;;;;;4*1T.
What are the key properties of aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane)?
aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane) has a molecular weight of 1107.59 g/mol, XLogP of 20.58, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1,3-dimethyl-2-nitrobenzene;ethane;3-methyl-2-nitroaniline;3-methyl-2-nitro-N-phenylaniline;3-methyl-1-N-phenylbenzene-1,2-diamine;toluene;tetrakis(tritiomethane) is sourced from PubChem (CID 160865600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).