(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile

C13H9NO3 — CID 71657405

IUPAC(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(=O)c(/C=C/C#N)coc2c1
InChIInChI=1S/C13H9NO3/c1-16-10-4-5-11-12(7-10)17-8-9(13(11)15)3-2-6-14/h2-5,7-8H,1H3/b3-2+
InChIKeyQYJJQIIADWLPEE-NSCUHMNNSA-N
MW227.22 g/mol
LogP2.34
Rot. Bonds2

About (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile

(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile (PubChem CID 71657405) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
PubChem CID71657405
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile
SMILESCOc1ccc2c(=O)c(/C=C/C#N)coc2c1
InChIInChI=1S/C13H9NO3/c1-16-10-4-5-11-12(7-10)17-8-9(13(11)15)3-2-6-14/h2-5,7-8H,1H3/b3-2+
InChIKeyQYJJQIIADWLPEE-NSCUHMNNSA-N
XLogP2.34
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enoate
CID 6953675
S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
CID 71656227
methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
CID 177382504
[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 936348
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
N-(7-methoxy-4-oxochromen-3-yl)-2-oxoacetamide
CID 88798490
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-6-methoxychromen-4-one
CID 164624979
(E)-3-(2-fluoro-5-methoxyphenyl)prop-2-enenitrile
CID 70274102
7-methoxy-3-[(pyridin-2-ylhydrazinylidene)methyl]chromen-4-one
CID 70622612
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
2-(7-methoxy-4-oxochromen-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 10493126
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile (CID 71657405) is (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile is COc1ccc2c(=O)c(/C=C/C#N)coc2c1.
What is the InChIKey of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
The InChIKey is QYJJQIIADWLPEE-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H9NO3/c1-16-10-4-5-11-12(7-10)17-8-9(13(11)15)3-2-6-14/h2-5,7-8H,1H3/b3-2+.
What are the key properties of (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile?
(E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile has a molecular weight of 227.22 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 71657405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).