5-chloro-4-methyl-2-nitro-N-phenylaniline

C13H11ClN2O2 — CID 67032404

IUPAC5-chloro-4-methyl-2-nitro-N-phenylaniline
SMILESCc1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c1-9-7-13(16(17)18)12(8-11(9)14)15-10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeyMJQDHUJPLYIJTL-UHFFFAOYSA-N
MW262.70 g/mol
LogP4.30
Rot. Bonds3

About 5-chloro-4-methyl-2-nitro-N-phenylaniline

5-chloro-4-methyl-2-nitro-N-phenylaniline (PubChem CID 67032404) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-nitro-N-phenylaniline.

Molecular Properties

Compound Name5-chloro-4-methyl-2-nitro-N-phenylaniline
PubChem CID67032404
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name5-chloro-4-methyl-2-nitro-N-phenylaniline
SMILESCc1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClN2O2/c1-9-7-13(16(17)18)12(8-11(9)14)15-10-5-3-2-4-6-10/h2-8,15H,1H3
InChIKeyMJQDHUJPLYIJTL-UHFFFAOYSA-N
XLogP4.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
N-(5-chloro-4-methyl-2-nitrophenyl)formamide
CID 168653069
5-chloro-N-ethyl-4-methyl-2-nitroaniline
CID 174646786
carbon dioxide;4-methyl-2-nitro-N-phenylaniline
CID 91236628
5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
CID 70682761
2-methyl-5-nitro-N-phenylbenzene-4-id-1-amine;yttrium
CID 58714623
5-(3-methylphenyl)-2-nitro-N-phenylaniline
CID 122581103
sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-nitro-N-phenylaniline?
The IUPAC name of 5-chloro-4-methyl-2-nitro-N-phenylaniline (CID 67032404) is 5-chloro-4-methyl-2-nitro-N-phenylaniline.
What is the SMILES notation for 5-chloro-4-methyl-2-nitro-N-phenylaniline?
The canonical SMILES for 5-chloro-4-methyl-2-nitro-N-phenylaniline is Cc1cc([N+](=O)[O-])c(Nc2ccccc2)cc1Cl.
What is the InChIKey of 5-chloro-4-methyl-2-nitro-N-phenylaniline?
The InChIKey is MJQDHUJPLYIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-9-7-13(16(17)18)12(8-11(9)14)15-10-5-3-2-4-6-10/h2-8,15H,1H3.
What are the key properties of 5-chloro-4-methyl-2-nitro-N-phenylaniline?
5-chloro-4-methyl-2-nitro-N-phenylaniline has a molecular weight of 262.70 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-nitro-N-phenylaniline is sourced from PubChem (CID 67032404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).