N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine

C13H9ClN4O3 — CID 146338657

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(Nc3nc(Cl)ccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H9ClN4O3/c1-7-15-9-6-8(2-4-11(9)21-7)16-13-10(18(19)20)3-5-12(14)17-13/h2-6H,1H3,(H,16,17)
InChIKeyJRMKETQAAKYMAY-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.84
Rot. Bonds3

About N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine

N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine (PubChem CID 146338657) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine
PubChem CID146338657
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(Nc3nc(Cl)ccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H9ClN4O3/c1-7-15-9-6-8(2-4-11(9)21-7)16-13-10(18(19)20)3-5-12(14)17-13/h2-6H,1H3,(H,16,17)
InChIKeyJRMKETQAAKYMAY-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': '2-halo_pyridine', '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

6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
CID 9339179
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617217
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine
CID 28676165
6-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 43330264
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
N-(6-chloro-3-nitro-2-pyridinyl)-2-(trifluoromethyl)-3H-benzimidazol-5-amine
CID 146338672
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine (CID 146338657) is N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine is Cc1nc2cc(Nc3nc(Cl)ccc3[N+](=O)[O-])ccc2o1.
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine?
The InChIKey is JRMKETQAAKYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c1-7-15-9-6-8(2-4-11(9)21-7)16-13-10(18(19)20)3-5-12(14)17-13/h2-6H,1H3,(H,16,17).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine?
N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-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-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 146338657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).