2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile

C11H7ClN4 — CID 3768159

IUPAC2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1cccc(Cl)c1
InChIInChI=1S/C11H7ClN4/c12-9-3-1-2-8(4-9)7-16-11(6-14)10(15)5-13/h1-4,7H,15H2/b11-10?,16-7+
InChIKeyBKMDREINDHMFQI-BLSGLIMISA-N
MW230.66 g/mol
LogP1.98
Rot. Bonds2

About 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile

2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile (PubChem CID 3768159) has the molecular formula C11H7ClN4 and a molecular weight of 230.66 g/mol. Its IUPAC name is 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile
PubChem CID3768159
Molecular FormulaC11H7ClN4
Molecular Weight230.66 g/mol
Exact Mass230.04
IUPAC Name2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile
SMILESN#CC(N)=C(C#N)/N=C/c1cccc(Cl)c1
InChIInChI=1S/C11H7ClN4/c12-9-3-1-2-8(4-9)7-16-11(6-14)10(15)5-13/h1-4,7H,15H2/b11-10?,16-7+
InChIKeyBKMDREINDHMFQI-BLSGLIMISA-N
XLogP1.98
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.66
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile?
The IUPAC name of 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile (CID 3768159) is 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile.
What is the SMILES notation for 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile?
The canonical SMILES for 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile is N#CC(N)=C(C#N)/N=C/c1cccc(Cl)c1.
What is the InChIKey of 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile?
The InChIKey is BKMDREINDHMFQI-BLSGLIMISA-N. The full InChI is InChI=1S/C11H7ClN4/c12-9-3-1-2-8(4-9)7-16-11(6-14)10(15)5-13/h1-4,7H,15H2/b11-10?,16-7+.
What are the key properties of 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile?
2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile has a molecular weight of 230.66 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(3-chlorophenyl)methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 3768159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).