4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine

C13H9ClN4O3 — CID 79881200

IUPAC4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2nc3cc([N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C13H9ClN4O3/c14-9-3-1-7(15)5-10(9)16-13-17-11-6-8(18(19)20)2-4-12(11)21-13/h1-6H,15H2,(H,16,17)
InChIKeyZOSBIAVSNVCYDZ-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.72
Rot. Bonds3

About 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine

4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine (PubChem CID 79881200) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
PubChem CID79881200
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC Name4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine
SMILESNc1ccc(Cl)c(Nc2nc3cc([N+](=O)[O-])ccc3o2)c1
InChIInChI=1S/C13H9ClN4O3/c14-9-3-1-7(15)5-10(9)16-13-17-11-6-8(18(19)20)2-4-12(11)21-13/h1-6H,15H2,(H,16,17)
InChIKeyZOSBIAVSNVCYDZ-UHFFFAOYSA-N
XLogP3.72
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
CID 139785820
2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890652
2-(4-nitroanilino)-1,3-benzoxazol-5-ol
CID 142736200
N-(3-ethyl-1-methylpyrazol-4-yl)-5-nitro-1,3-benzoxazol-2-amine
CID 107463583
2-(5-amino-2-chloroanilino)-5-nitrobenzamide
CID 61014850
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885838
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
CID 79890419
2-(5-amino-2-chloroanilino)-5-nitropyridine-3-carbonitrile
CID 62099572
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine (CID 79881200) is 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine is Nc1ccc(Cl)c(Nc2nc3cc([N+](=O)[O-])ccc3o2)c1.
What is the InChIKey of 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
The InChIKey is ZOSBIAVSNVCYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c14-9-3-1-7(15)5-10(9)16-13-17-11-6-8(18(19)20)2-4-12(11)21-13/h1-6H,15H2,(H,16,17).
What are the key properties of 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine has a molecular weight of 304.69 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(5-nitro-1,3-benzoxazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 79881200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).