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

C14H13ClN2O2 — CID 55032781

IUPAC2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
SMILESCc1ccccc1CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O2/c1-10-5-2-3-6-11(10)9-16-14-12(15)7-4-8-13(14)17(18)19/h2-8,16H,9H2,1H3
InChIKeyPGOHJEGCYHREJR-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.17
Rot. Bonds4

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

2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline (PubChem CID 55032781) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
PubChem CID55032781
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
SMILESCc1ccccc1CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O2/c1-10-5-2-3-6-11(10)9-16-14-12(15)7-4-8-13(14)17(18)19/h2-8,16H,9H2,1H3
InChIKeyPGOHJEGCYHREJR-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-[(2-fluoro-3-nitrophenyl)methyl]-6-methylaniline
CID 107349267
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425
3-chloro-2-[(2-nitrophenyl)methylamino]benzonitrile
CID 133317807
2-chloro-N-[(2,5-difluorophenyl)methyl]-6-nitroaniline
CID 63795168
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-6-nitroaniline
CID 55141890
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline?
The IUPAC name of 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline (CID 55032781) is 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline?
The canonical SMILES for 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline is Cc1ccccc1CNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline?
The InChIKey is PGOHJEGCYHREJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-10-5-2-3-6-11(10)9-16-14-12(15)7-4-8-13(14)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline?
2-chloro-N-[(2-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-[(2-methylphenyl)methyl]-6-nitroaniline is sourced from PubChem (CID 55032781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).