2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile

C9H10ClN3 — CID 134987891

IUPAC2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile
SMILESCC(/C=C(\Cl)N(C)C)=C(C#N)C#N
InChIInChI=1S/C9H10ClN3/c1-7(8(5-11)6-12)4-9(10)13(2)3/h4H,1-3H3/b9-4+
InChIKeySRIZQRGSNPBRRK-RUDMXATFSA-N
MW195.65 g/mol
LogP1.99
Rot. Bonds2

About 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile

2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile (PubChem CID 134987891) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile
PubChem CID134987891
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile
SMILESCC(/C=C(\Cl)N(C)C)=C(C#N)C#N
InChIInChI=1S/C9H10ClN3/c1-7(8(5-11)6-12)4-9(10)13(2)3/h4H,1-3H3/b9-4+
InChIKeySRIZQRGSNPBRRK-RUDMXATFSA-N
XLogP1.99
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile (CID 134987891) is 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile is CC(/C=C(\Cl)N(C)C)=C(C#N)C#N.
What is the InChIKey of 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
The InChIKey is SRIZQRGSNPBRRK-RUDMXATFSA-N. The full InChI is InChI=1S/C9H10ClN3/c1-7(8(5-11)6-12)4-9(10)13(2)3/h4H,1-3H3/b9-4+.
What are the key properties of 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile?
2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile has a molecular weight of 195.65 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-chloro-4-(dimethylamino)but-3-en-2-ylidene]propanedinitrile is sourced from PubChem (CID 134987891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).