4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline

C13H9Cl3N2O2 — CID 22217217

IUPAC4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-10-3-1-8(5-12(10)16)7-17-9-2-4-11(15)13(6-9)18(19)20/h1-6,17H,7H2
InChIKeyJBXJDZKPHDVVRV-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.17
Rot. Bonds4

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

4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline (PubChem CID 22217217) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
PubChem CID22217217
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2ccc(Cl)c(Cl)c2)ccc1Cl
InChIInChI=1S/C13H9Cl3N2O2/c14-10-3-1-8(5-12(10)16)7-17-9-2-4-11(15)13(6-9)18(19)20/h1-6,17H,7H2
InChIKeyJBXJDZKPHDVVRV-UHFFFAOYSA-N
XLogP5.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 55.17
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

N-[(4-chloro-3-nitrophenyl)methyl]-3,4-difluoroaniline
CID 81301254
4-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-3-nitroaniline
CID 62121278
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
N-[(4-chloro-3-nitrophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 115281341
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxyaniline
CID 71710682
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
N-[(4-chloro-3-fluorophenyl)methyl]-4-ethyl-3-nitroaniline
CID 63445324
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 115281331
4-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitroaniline
CID 43719531
4-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-3-nitroaniline
CID 106936120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline (CID 22217217) is 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline is O=[N+]([O-])c1cc(NCc2ccc(Cl)c(Cl)c2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline?
The InChIKey is JBXJDZKPHDVVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-10-3-1-8(5-12(10)16)7-17-9-2-4-11(15)13(6-9)18(19)20/h1-6,17H,7H2.
What are the key properties of 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline?
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline has a molecular weight of 331.59 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 22217217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).