7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile

C21H14N2O3 — CID 2817007

IUPAC7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile
SMILESCOc1cccc(-c2cc3c(c(N)c2C#N)c(=O)oc2ccccc23)c1
InChIInChI=1S/C21H14N2O3/c1-25-13-6-4-5-12(9-13)15-10-16-14-7-2-3-8-18(14)26-21(24)19(16)20(23)17(15)11-22/h2-10H,23H2,1H3
InChIKeyYMBUHNFDMJQSQH-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.08
Rot. Bonds2

About 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile

7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile (PubChem CID 2817007) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile.

Molecular Properties

Compound Name7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile
PubChem CID2817007
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile
SMILESCOc1cccc(-c2cc3c(c(N)c2C#N)c(=O)oc2ccccc23)c1
InChIInChI=1S/C21H14N2O3/c1-25-13-6-4-5-12(9-13)15-10-16-14-7-2-3-8-18(14)26-21(24)19(16)20(23)17(15)11-22/h2-10H,23H2,1H3
InChIKeyYMBUHNFDMJQSQH-UHFFFAOYSA-N
XLogP4.08
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile?
The IUPAC name of 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile (CID 2817007) is 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile.
What is the SMILES notation for 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile?
The canonical SMILES for 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile is COc1cccc(-c2cc3c(c(N)c2C#N)c(=O)oc2ccccc23)c1.
What is the InChIKey of 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile?
The InChIKey is YMBUHNFDMJQSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3/c1-25-13-6-4-5-12(9-13)15-10-16-14-7-2-3-8-18(14)26-21(24)19(16)20(23)17(15)11-22/h2-10H,23H2,1H3.
What are the key properties of 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile?
7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile has a molecular weight of 342.35 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-9-(3-methoxyphenyl)-6-oxobenzo[c]chromene-8-carbonitrile is sourced from PubChem (CID 2817007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).