3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine

C13H12ClN3O2 — CID 80762804

IUPAC3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCc1c(Cl)cccc1Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2/c1-8-9(14)4-2-6-11(8)16-12-7-3-5-10(15)13(12)17(18)19/h2-7,16H,15H2,1H3
InChIKeyFXHLPNVRSGORGB-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.88
Rot. Bonds3

About 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine

3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80762804) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80762804
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCc1c(Cl)cccc1Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2/c1-8-9(14)4-2-6-11(8)16-12-7-3-5-10(15)13(12)17(18)19/h2-7,16H,15H2,1H3
InChIKeyFXHLPNVRSGORGB-UHFFFAOYSA-N
XLogP3.88
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.88
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

3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
CID 2838871
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80850965
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
N-(2,3-dichlorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80917166
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23483919
3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine (CID 80762804) is 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine is Cc1c(Cl)cccc1Nc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is FXHLPNVRSGORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-9(14)4-2-6-11(8)16-12-7-3-5-10(15)13(12)17(18)19/h2-7,16H,15H2,1H3.
What are the key properties of 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine?
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 277.71 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80762804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).