2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile

C15H12ClNO3 — CID 4914818

IUPAC2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
SMILESN#CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C15H12ClNO3/c16-12-7-11-9-3-1-2-4-10(9)15(18)20-13(11)8-14(12)19-6-5-17/h7-8H,1-4,6H2
InChIKeyQQQJMNZEBQDGKB-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.23
Rot. Bonds2

About 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile

2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile (PubChem CID 4914818) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
PubChem CID4914818
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
SMILESN#CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
InChIInChI=1S/C15H12ClNO3/c16-12-7-11-9-3-1-2-4-10(9)15(18)20-13(11)8-14(12)19-6-5-17/h7-8H,1-4,6H2
InChIKeyQQQJMNZEBQDGKB-UHFFFAOYSA-N
XLogP3.23
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile?
The IUPAC name of 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile (CID 4914818) is 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile.
What is the SMILES notation for 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile?
The canonical SMILES for 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile is N#CCOc1cc2oc(=O)c3c(c2cc1Cl)CCCC3.
What is the InChIKey of 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile?
The InChIKey is QQQJMNZEBQDGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-7-11-9-3-1-2-4-10(9)15(18)20-13(11)8-14(12)19-6-5-17/h7-8H,1-4,6H2.
What are the key properties of 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile?
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile has a molecular weight of 289.72 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile is sourced from PubChem (CID 4914818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).