2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline

C14H13ClN2O2 — CID 62084425

IUPAC2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
SMILESCc1cccc(CNc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2/c1-10-4-2-5-11(8-10)9-16-14-12(15)6-3-7-13(14)17(18)19/h2-8,16H,9H2,1H3
InChIKeyJBDHOFFTPVYEAK-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.17
Rot. Bonds4

About 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline

2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline (PubChem CID 62084425) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
PubChem CID62084425
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
SMILESCc1cccc(CNc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2/c1-10-4-2-5-11(8-10)9-16-14-12(15)6-3-7-13(14)17(18)19/h2-8,16H,9H2,1H3
InChIKeyJBDHOFFTPVYEAK-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.17
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

2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline
CID 55141890
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
4-[(2-chloro-6-nitroanilino)methyl]benzonitrile
CID 62084426
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
2,6-dichloro-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
CID 106890024
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline?
The IUPAC name of 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline (CID 62084425) is 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline?
The canonical SMILES for 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline is Cc1cccc(CNc2c(Cl)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline?
The InChIKey is JBDHOFFTPVYEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-10-4-2-5-11(8-10)9-16-14-12(15)6-3-7-13(14)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline?
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline has a molecular weight of 276.72 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline is sourced from PubChem (CID 62084425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).