N-benzyl-6-chloro-2-oxochromene-3-carboxamide

C17H12ClNO3 — CID 830967

IUPACN-benzyl-6-chloro-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H12ClNO3/c18-13-6-7-15-12(8-13)9-14(17(21)22-15)16(20)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyNDWZVYBKPDTNKY-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.38
Rot. Bonds3

About N-benzyl-6-chloro-2-oxochromene-3-carboxamide

N-benzyl-6-chloro-2-oxochromene-3-carboxamide (PubChem CID 830967) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-benzyl-6-chloro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-chloro-2-oxochromene-3-carboxamide
PubChem CID830967
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-benzyl-6-chloro-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2cc(Cl)ccc2oc1=O
InChIInChI=1S/C17H12ClNO3/c18-13-6-7-15-12(8-13)9-14(17(21)22-15)16(20)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyNDWZVYBKPDTNKY-UHFFFAOYSA-N
XLogP3.38
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-2-oxochromene-3-carboxamide?
The IUPAC name of N-benzyl-6-chloro-2-oxochromene-3-carboxamide (CID 830967) is N-benzyl-6-chloro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-benzyl-6-chloro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-benzyl-6-chloro-2-oxochromene-3-carboxamide is O=C(NCc1ccccc1)c1cc2cc(Cl)ccc2oc1=O.
What is the InChIKey of N-benzyl-6-chloro-2-oxochromene-3-carboxamide?
The InChIKey is NDWZVYBKPDTNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-13-6-7-15-12(8-13)9-14(17(21)22-15)16(20)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20).
What are the key properties of N-benzyl-6-chloro-2-oxochromene-3-carboxamide?
N-benzyl-6-chloro-2-oxochromene-3-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 830967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).