N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide

C17H12ClNO3 — CID 100794157

IUPACN-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide
SMILESCc1cccc2cc(C(=O)Nc3ccccc3Cl)c(=O)oc12
InChIInChI=1S/C17H12ClNO3/c1-10-5-4-6-11-9-12(17(21)22-15(10)11)16(20)19-14-8-3-2-7-13(14)18/h2-9H,1H3,(H,19,20)
InChIKeySXRJEGGYVNBLCJ-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.01
Rot. Bonds2

About N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide

N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide (PubChem CID 100794157) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide
PubChem CID100794157
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC NameN-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide
SMILESCc1cccc2cc(C(=O)Nc3ccccc3Cl)c(=O)oc12
InChIInChI=1S/C17H12ClNO3/c1-10-5-4-6-11-9-12(17(21)22-15(10)11)16(20)19-14-8-3-2-7-13(14)18/h2-9H,1H3,(H,19,20)
InChIKeySXRJEGGYVNBLCJ-UHFFFAOYSA-N
XLogP4.01
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794147
8-chloro-N-(2-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794922
N-(2-benzoyl-4-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794292
8-chloro-2-oxo-N-(2,4,6-trimethylphenyl)chromene-3-carboxamide
CID 100794927
8-chloro-N-(2-ethyl-6-methylphenyl)-2-oxochromene-3-carboxamide
CID 100794759
8-chloro-N-(2,4-difluorophenyl)-2-oxochromene-3-carboxamide
CID 100794805
8-chloro-N-(5-chloro-2-methoxyphenyl)-2-oxochromene-3-carboxamide
CID 100794843
N-(1,3-benzodioxol-5-yl)-8-methyl-2-oxochromene-3-carboxamide
CID 100794204
N-butan-2-yl-8-methyl-2-oxochromene-3-carboxamide
CID 133155176
N-[(2S)-butan-2-yl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794085
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
8-chloro-N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 100794846

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide (CID 100794157) is N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide is Cc1cccc2cc(C(=O)Nc3ccccc3Cl)c(=O)oc12.
What is the InChIKey of N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide?
The InChIKey is SXRJEGGYVNBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-10-5-4-6-11-9-12(17(21)22-15(10)11)16(20)19-14-8-3-2-7-13(14)18/h2-9H,1H3,(H,19,20).
What are the key properties of N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide?
N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-8-methyl-2-oxochromene-3-carboxamide is sourced from PubChem (CID 100794157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).