2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile

C13H7ClN4O — CID 91564092

IUPAC2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile
SMILES[H]/N=C1\Oc2ccc(Cl)cc2C(C(C#N)C#N)C1C#N
InChIInChI=1S/C13H7ClN4O/c14-8-1-2-11-9(3-8)12(7(4-15)5-16)10(6-17)13(18)19-11/h1-3,7,10,12,18H/b18-13-
InChIKeyIPWKNVBFCRTIKC-AQTBWJFISA-N
MW270.68 g/mol
LogP2.60
Rot. Bonds1

About 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile

2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile (PubChem CID 91564092) has the molecular formula C13H7ClN4O and a molecular weight of 270.68 g/mol. Its IUPAC name is 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile.

Molecular Properties

Compound Name2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile
PubChem CID91564092
Molecular FormulaC13H7ClN4O
Molecular Weight270.68 g/mol
Exact Mass270.03
IUPAC Name2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile
SMILES[H]/N=C1\Oc2ccc(Cl)cc2C(C(C#N)C#N)C1C#N
InChIInChI=1S/C13H7ClN4O/c14-8-1-2-11-9(3-8)12(7(4-15)5-16)10(6-17)13(18)19-11/h1-3,7,10,12,18H/b18-13-
InChIKeyIPWKNVBFCRTIKC-AQTBWJFISA-N
XLogP2.60
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile 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-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile?
The IUPAC name of 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile (CID 91564092) is 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile.
What is the SMILES notation for 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile?
The canonical SMILES for 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile is [H]/N=C1\Oc2ccc(Cl)cc2C(C(C#N)C#N)C1C#N.
What is the InChIKey of 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile?
The InChIKey is IPWKNVBFCRTIKC-AQTBWJFISA-N. The full InChI is InChI=1S/C13H7ClN4O/c14-8-1-2-11-9(3-8)12(7(4-15)5-16)10(6-17)13(18)19-11/h1-3,7,10,12,18H/b18-13-.
What are the key properties of 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile?
2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile has a molecular weight of 270.68 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-cyano-2-imino-3,4-dihydrochromen-4-yl)propanedinitrile is sourced from PubChem (CID 91564092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).