N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C13H9ClN4O3 — CID 2904022

IUPACN-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1Cl
InChIInChI=1S/C13H9ClN4O3/c1-7-2-3-8(6-9(7)14)15-10-4-5-11(18(19)20)13-12(10)16-21-17-13/h2-6,15H,1H3
InChIKeyJJJVRQOAQIFJLZ-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.84
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 2904022) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID2904022
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC NameN-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1Cl
InChIInChI=1S/C13H9ClN4O3/c1-7-2-3-8(6-9(7)14)15-10-4-5-11(18(19)20)13-12(10)16-21-17-13/h2-6,15H,1H3
InChIKeyJJJVRQOAQIFJLZ-UHFFFAOYSA-N
XLogP3.84
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128214
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]acetaldehyde
CID 90896022
2-[2-amino-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethanol
CID 22706666
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
N-(4-nitro-2,1,3-benzoxadiazol-7-yl)tellurohydroxylamine
CID 174701841
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
benzene-1,2-diamine;4-chloro-7-nitro-2,1,3-benzoxadiazole;methanol;2-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)benzene-1,2-diamine
CID 159912004
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenol
CID 3128188
2-chloro-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)acetamide
CID 177471219
2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoic acid
CID 2836605
butyl 4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]benzoate
CID 3744088

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 2904022) is N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is Cc1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is JJJVRQOAQIFJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c1-7-2-3-8(6-9(7)14)15-10-4-5-11(18(19)20)13-12(10)16-21-17-13/h2-6,15H,1H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 304.69 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 2904022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).