4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine

C13H13N3O2 — CID 154095344

IUPAC4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
SMILESCc1ccc(-c2ccc(N)c(N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-8-2-3-10(7-13(8)16(17)18)9-4-5-11(14)12(15)6-9/h2-7H,14-15H2,1H3
InChIKeyQLUXYLSTZJLXNN-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.73
Rot. Bonds2

About 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine

4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine (PubChem CID 154095344) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
PubChem CID154095344
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
SMILESCc1ccc(-c2ccc(N)c(N)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-8-2-3-10(7-13(8)16(17)18)9-4-5-11(14)12(15)6-9/h2-7H,14-15H2,1H3
InChIKeyQLUXYLSTZJLXNN-UHFFFAOYSA-N
XLogP2.73
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
CID 134628498
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
1,4-dimethyl-2-nitrobenzene
CID 20849377
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
2-methyl-5-nitroaniline sulfate
CID 20841862
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
ethane;4-methyl-3-nitrobenzamide
CID 143806264
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
CID 82365028

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine (CID 154095344) is 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine is Cc1ccc(-c2ccc(N)c(N)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine?
The InChIKey is QLUXYLSTZJLXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-2-3-10(7-13(8)16(17)18)9-4-5-11(14)12(15)6-9/h2-7H,14-15H2,1H3.
What are the key properties of 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine?
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine has a molecular weight of 243.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine is sourced from PubChem (CID 154095344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).