2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline

C13H9Cl3N2O2 — CID 43686163

IUPAC2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2O2/c14-10-3-1-2-8(13(10)16)7-17-12-5-4-9(18(19)20)6-11(12)15/h1-6,17H,7H2
InChIKeyRNXKUBFDMFAIFV-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.17
Rot. Bonds4

About 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline

2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline (PubChem CID 43686163) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
PubChem CID43686163
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2cccc(Cl)c2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl3N2O2/c14-10-3-1-2-8(13(10)16)7-17-12-5-4-9(18(19)20)6-11(12)15/h1-6,17H,7H2
InChIKeyRNXKUBFDMFAIFV-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

3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 60504324
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline (CID 43686163) is 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2cccc(Cl)c2Cl)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline?
The InChIKey is RNXKUBFDMFAIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c14-10-3-1-2-8(13(10)16)7-17-12-5-4-9(18(19)20)6-11(12)15/h1-6,17H,7H2.
What are the key properties of 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline?
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-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 2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43686163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).