4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine

C12H10Cl2N4O2 — CID 174912751

IUPAC4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine
SMILESNc1ccc(N(Cl)c2ccc(Cl)cc2[N+](=O)[O-])cc1N
InChIInChI=1S/C12H10Cl2N4O2/c13-7-1-4-11(12(5-7)18(19)20)17(14)8-2-3-9(15)10(16)6-8/h1-6H,15-16H2
InChIKeyBHZCMWSMOCWPIL-UHFFFAOYSA-N
MW313.14 g/mol
LogP3.70
Rot. Bonds3

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

4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine (PubChem CID 174912751) has the molecular formula C12H10Cl2N4O2 and a molecular weight of 313.14 g/mol. Its IUPAC name is 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine
PubChem CID174912751
Molecular FormulaC12H10Cl2N4O2
Molecular Weight313.14 g/mol
Exact Mass312.02
IUPAC Name4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine
SMILESNc1ccc(N(Cl)c2ccc(Cl)cc2[N+](=O)[O-])cc1N
InChIInChI=1S/C12H10Cl2N4O2/c13-7-1-4-11(12(5-7)18(19)20)17(14)8-2-3-9(15)10(16)6-8/h1-6H,15-16H2
InChIKeyBHZCMWSMOCWPIL-UHFFFAOYSA-N
XLogP3.70
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-nitroaniline
CID 6979
4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
CID 135083420
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751680
(4-chloro-2-nitro-N-nitrosoanilino) nitrate
CID 19994155
1-(N-(4-chloro-2-nitrophenyl)anilino)ethanol
CID 153374065
N-bromo-5-chloro-N-iodo-2-nitroaniline
CID 87294492
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
CID 58697900
CID 58697900
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493

Frequently Asked Questions

What is the IUPAC name of 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine?
The IUPAC name of 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine (CID 174912751) is 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine?
The canonical SMILES for 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine is Nc1ccc(N(Cl)c2ccc(Cl)cc2[N+](=O)[O-])cc1N.
What is the InChIKey of 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine?
The InChIKey is BHZCMWSMOCWPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2/c13-7-1-4-11(12(5-7)18(19)20)17(14)8-2-3-9(15)10(16)6-8/h1-6H,15-16H2.
What are the key properties of 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine?
4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine has a molecular weight of 313.14 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-chloro-4-N-(4-chloro-2-nitrophenyl)benzene-1,2,4-triamine is sourced from PubChem (CID 174912751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).