4-(2-oxochromene-3-carbonyl)benzonitrile

C17H9NO3 — CID 12777069

IUPAC4-(2-oxochromene-3-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H9NO3/c18-10-11-5-7-12(8-6-11)16(19)14-9-13-3-1-2-4-15(13)21-17(14)20/h1-9H
InChIKeyFFMLOIJFSJDTTI-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.90
Rot. Bonds2

About 4-(2-oxochromene-3-carbonyl)benzonitrile

4-(2-oxochromene-3-carbonyl)benzonitrile (PubChem CID 12777069) has the molecular formula C17H9NO3 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(2-oxochromene-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxochromene-3-carbonyl)benzonitrile
PubChem CID12777069
Molecular FormulaC17H9NO3
Molecular Weight275.26 g/mol
Exact Mass275.06
IUPAC Name4-(2-oxochromene-3-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C17H9NO3/c18-10-11-5-7-12(8-6-11)16(19)14-9-13-3-1-2-4-15(13)21-17(14)20/h1-9H
InChIKeyFFMLOIJFSJDTTI-UHFFFAOYSA-N
XLogP2.90
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
4-(3-hydroxynaphthalene-2-carbonyl)benzonitrile
CID 10912682
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
4-(2-oxo-6,7-dipropoxychromene-3-carbonyl)benzonitrile
CID 87584205
2-oxochromene-3-carboxylic acid
CID 161011590
3-[5-(2-oxochromene-3-carbonyl)-2-pyridinyl]chromen-2-one
CID 10949283
3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbonyl)chromen-2-one
CID 101161930
2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737660
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
N-(4-cyano-1H-pyrazol-5-yl)-2-oxochromene-3-carboxamide
CID 110473786
2-[4-(2-oxochromene-3-carbonyl)phenoxy]propyl propanoate
CID 175067132
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-oxochromene-3-carboxamide
CID 108740106

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxochromene-3-carbonyl)benzonitrile?
The IUPAC name of 4-(2-oxochromene-3-carbonyl)benzonitrile (CID 12777069) is 4-(2-oxochromene-3-carbonyl)benzonitrile.
What is the SMILES notation for 4-(2-oxochromene-3-carbonyl)benzonitrile?
The canonical SMILES for 4-(2-oxochromene-3-carbonyl)benzonitrile is N#Cc1ccc(C(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 4-(2-oxochromene-3-carbonyl)benzonitrile?
The InChIKey is FFMLOIJFSJDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9NO3/c18-10-11-5-7-12(8-6-11)16(19)14-9-13-3-1-2-4-15(13)21-17(14)20/h1-9H.
What are the key properties of 4-(2-oxochromene-3-carbonyl)benzonitrile?
4-(2-oxochromene-3-carbonyl)benzonitrile has a molecular weight of 275.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxochromene-3-carbonyl)benzonitrile is sourced from PubChem (CID 12777069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).