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

C14H12Cl2N2O2 — CID 106817045

IUPAC3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-2-3-10(6-12(9)15)8-17-11-4-5-14(18(19)20)13(16)7-11/h2-7,17H,8H2,1H3
InChIKeyBUUMZAHZJYUZFT-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.82
Rot. Bonds4

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

3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline (PubChem CID 106817045) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
PubChem CID106817045
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
SMILESCc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-9-2-3-10(6-12(9)15)8-17-11-4-5-14(18(19)20)13(16)7-11/h2-7,17H,8H2,1H3
InChIKeyBUUMZAHZJYUZFT-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-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
3-chloro-N-(1H-indol-6-ylmethyl)-4-nitroaniline
CID 102911732
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
3-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylaniline
CID 115980233

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline (CID 106817045) is 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline is Cc1ccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline?
The InChIKey is BUUMZAHZJYUZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9-2-3-10(6-12(9)15)8-17-11-4-5-14(18(19)20)13(16)7-11/h2-7,17H,8H2,1H3.
What are the key properties of 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline?
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-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 3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 106817045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).