N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide

C18H12N2O4 — CID 17087466

IUPACN-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccccc3C#N)c(=O)oc12
InChIInChI=1S/C18H12N2O4/c1-23-15-8-4-6-11-9-13(18(22)24-16(11)15)17(21)20-14-7-3-2-5-12(14)10-19/h2-9H,1H3,(H,20,21)
InChIKeyKVHKGMQSIJORJV-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.93
Rot. Bonds3

About N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide

N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 17087466) has the molecular formula C18H12N2O4 and a molecular weight of 320.30 g/mol. Its IUPAC name is N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID17087466
Molecular FormulaC18H12N2O4
Molecular Weight320.30 g/mol
Exact Mass320.08
IUPAC NameN-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)Nc3ccccc3C#N)c(=O)oc12
InChIInChI=1S/C18H12N2O4/c1-23-15-8-4-6-11-9-13(18(22)24-16(11)15)17(21)20-14-7-3-2-5-12(14)10-19/h2-9H,1H3,(H,20,21)
InChIKeyKVHKGMQSIJORJV-UHFFFAOYSA-N
XLogP2.93
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426
8-methoxy-2-oxo-N-[2-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 1307889
N-(2,5-dimethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 16896367
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254
N-[2-[(4-bromophenyl)sulfonylamino]phenyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 10578108
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1246794
6-bromo-N-(2-hydroxyphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 1288481
8-ethoxy-N-(2-ethylphenyl)-2-oxochromene-3-carboxamide
CID 16645381
8-methoxy-N-(2-morpholin-4-ylpyridin-1-ium-3-yl)-2-oxochromene-3-carboxamide
CID 7224115

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide (CID 17087466) is N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)Nc3ccccc3C#N)c(=O)oc12.
What is the InChIKey of N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is KVHKGMQSIJORJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4/c1-23-15-8-4-6-11-9-13(18(22)24-16(11)15)17(21)20-14-7-3-2-5-12(14)10-19/h2-9H,1H3,(H,20,21).
What are the key properties of N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide?
N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 320.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 17087466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).