4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine

C12H10ClN3O2 — CID 21327747

IUPAC4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10ClN3O2/c13-8-1-6-12(16(17)18)11(7-8)15-10-4-2-9(14)3-5-10/h1-7,15H,14H2
InChIKeyDITAOIJZYWOUAW-UHFFFAOYSA-N
MW263.68 g/mol
LogP3.57
Rot. Bonds3

About 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine

4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine (PubChem CID 21327747) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
PubChem CID21327747
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
SMILESNc1ccc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10ClN3O2/c13-8-1-6-12(16(17)18)11(7-8)15-10-4-2-9(14)3-5-10/h1-7,15H,14H2
InChIKeyDITAOIJZYWOUAW-UHFFFAOYSA-N
XLogP3.57
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
2-[4-(5-chloro-2-nitroanilino)phenyl]ethanol
CID 67099078
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
N-bromo-5-chloro-2-nitroaniline
CID 150892624
N-(5-chloro-2-nitrophenyl)-6-propoxypyridin-3-amine
CID 172633062
5-chloro-N-ethenyl-2-nitroaniline
CID 174515367
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
(2E)-2-[(5-chloro-2-nitrophenyl)hydrazinylidene]acetic acid
CID 20788456
CID 58762875
CID 58762875
(5-chloro-2-nitrophenyl)sulfamic acid
CID 11842973
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine (CID 21327747) is 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine is Nc1ccc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine?
The InChIKey is DITAOIJZYWOUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-8-1-6-12(16(17)18)11(7-8)15-10-4-2-9(14)3-5-10/h1-7,15H,14H2.
What are the key properties of 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine?
4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine has a molecular weight of 263.68 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine is sourced from PubChem (CID 21327747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).