2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride

C9H10Cl2N2O — CID 173479703

IUPAC2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(Cl)=C(C=O)NC(=C)C1CC1
InChIInChI=1S/C9H10Cl2N2O/c1-5(6-2-3-6)13-7(4-14)8(10)9(11)12/h4,6,12-13H,1-3H2/b8-7?,12-9-
InChIKeyQOLBZPAJFYHKKH-LKRYOVHZSA-N
MW233.10 g/mol
LogP2.37
Rot. Bonds5

About 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride

2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride (PubChem CID 173479703) has the molecular formula C9H10Cl2N2O and a molecular weight of 233.10 g/mol. Its IUPAC name is 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride.

Molecular Properties

Compound Name2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride
PubChem CID173479703
Molecular FormulaC9H10Cl2N2O
Molecular Weight233.10 g/mol
Exact Mass232.02
IUPAC Name2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(Cl)=C(C=O)NC(=C)C1CC1
InChIInChI=1S/C9H10Cl2N2O/c1-5(6-2-3-6)13-7(4-14)8(10)9(11)12/h4,6,12-13H,1-3H2/b8-7?,12-9-
InChIKeyQOLBZPAJFYHKKH-LKRYOVHZSA-N
XLogP2.37
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride?
The IUPAC name of 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride (CID 173479703) is 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride.
What is the SMILES notation for 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride?
The canonical SMILES for 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride is [H]/N=C(\Cl)C(Cl)=C(C=O)NC(=C)C1CC1.
What is the InChIKey of 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride?
The InChIKey is QOLBZPAJFYHKKH-LKRYOVHZSA-N. The full InChI is InChI=1S/C9H10Cl2N2O/c1-5(6-2-3-6)13-7(4-14)8(10)9(11)12/h4,6,12-13H,1-3H2/b8-7?,12-9-.
What are the key properties of 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride?
2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride has a molecular weight of 233.10 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-cyclopropylethenylamino)-4-oxobut-2-enimidoyl chloride is sourced from PubChem (CID 173479703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).