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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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).