(E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride

C6H10Cl2N2 — CID 174334992

IUPAC(E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Cl)NC(C)C
InChIInChI=1S/C6H10Cl2N2/c1-4(2)10-6(8)3-5(7)9/h3-4,9-10H,1-2H3/b6-3-,9-5-
InChIKeyGNIXXNKMHJMTPV-OSEPBHRPSA-N
MW181.07 g/mol
LogP2.28
Rot. Bonds3

About (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride

(E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride (PubChem CID 174334992) has the molecular formula C6H10Cl2N2 and a molecular weight of 181.07 g/mol. Its IUPAC name is (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride.

Molecular Properties

Compound Name(E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride
PubChem CID174334992
Molecular FormulaC6H10Cl2N2
Molecular Weight181.07 g/mol
Exact Mass180.02
IUPAC Name(E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C(/Cl)NC(C)C
InChIInChI=1S/C6H10Cl2N2/c1-4(2)10-6(8)3-5(7)9/h3-4,9-10H,1-2H3/b6-3-,9-5-
InChIKeyGNIXXNKMHJMTPV-OSEPBHRPSA-N
XLogP2.28
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride 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 (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride?
The IUPAC name of (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride (CID 174334992) is (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride.
What is the SMILES notation for (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride?
The canonical SMILES for (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride is [H]/N=C(Cl)/C=C(/Cl)NC(C)C.
What is the InChIKey of (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride?
The InChIKey is GNIXXNKMHJMTPV-OSEPBHRPSA-N. The full InChI is InChI=1S/C6H10Cl2N2/c1-4(2)10-6(8)3-5(7)9/h3-4,9-10H,1-2H3/b6-3-,9-5-.
What are the key properties of (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride?
(E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride has a molecular weight of 181.07 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(propan-2-ylamino)prop-2-enimidoyl chloride is sourced from PubChem (CID 174334992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).