N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide

C15H8ClN3O5 — CID 175651911

IUPACN-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1
InChIInChI=1S/C15H8ClN3O5/c16-13-4-1-9(7-17-13)18-14(20)12-6-8-5-10(19(22)23)2-3-11(8)15(21)24-12/h1-7H,(H,18,20)
InChIKeyQIKDFLMVFZZSFN-UHFFFAOYSA-N
MW345.70 g/mol
LogP3.00
Rot. Bonds3

About N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide

N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide (PubChem CID 175651911) has the molecular formula C15H8ClN3O5 and a molecular weight of 345.70 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide
PubChem CID175651911
Molecular FormulaC15H8ClN3O5
Molecular Weight345.70 g/mol
Exact Mass345.02
IUPAC NameN-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1
InChIInChI=1S/C15H8ClN3O5/c16-13-4-1-9(7-17-13)18-14(20)12-6-8-5-10(19(22)23)2-3-11(8)15(21)24-12/h1-7H,(H,18,20)
InChIKeyQIKDFLMVFZZSFN-UHFFFAOYSA-N
XLogP3.00
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 53.00
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-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide (CID 175651911) is N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide is O=C(Nc1ccc(Cl)nc1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide?
The InChIKey is QIKDFLMVFZZSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O5/c16-13-4-1-9(7-17-13)18-14(20)12-6-8-5-10(19(22)23)2-3-11(8)15(21)24-12/h1-7H,(H,18,20).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide?
N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide has a molecular weight of 345.70 g/mol, XLogP of 3.00, 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-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 175651911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).