5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline

C14H12Cl2N2O2 — CID 106816332

IUPAC5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-2-3-10(6-12(9)16)8-17-13-7-11(15)4-5-14(13)18(19)20/h2-7,17H,8H2,1H3
InChIKeyZRQZGUIVYGYTOA-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.82
Rot. Bonds4

About 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline

5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline (PubChem CID 106816332) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
PubChem CID106816332
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
SMILESCc1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-2-3-10(6-12(9)16)8-17-13-7-11(15)4-5-14(13)18(19)20/h2-7,17H,8H2,1H3
InChIKeyZRQZGUIVYGYTOA-UHFFFAOYSA-N
XLogP4.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.82
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

3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107632055
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
CID 63429420
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
CID 63429548

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline (CID 106816332) is 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline is Cc1ccc(CNc2cc(Cl)ccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline?
The InChIKey is ZRQZGUIVYGYTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9-2-3-10(6-12(9)16)8-17-13-7-11(15)4-5-14(13)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline?
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline has a molecular weight of 311.17 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 106816332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).