3-amino-2-ethenylbut-2-enimidoyl chloride

C6H9ClN2 — CID 163959040

IUPAC3-amino-2-ethenylbut-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(C=C)=C(C)N
InChIInChI=1S/C6H9ClN2/c1-3-5(4(2)8)6(7)9/h3,9H,1,8H2,2H3/b5-4?,9-6-
InChIKeyQNRVQFASIBMRQI-CSZDEEEVSA-N
MW144.60 g/mol
LogP1.62
Rot. Bonds2

About 3-amino-2-ethenylbut-2-enimidoyl chloride

3-amino-2-ethenylbut-2-enimidoyl chloride (PubChem CID 163959040) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 3-amino-2-ethenylbut-2-enimidoyl chloride.

Molecular Properties

Compound Name3-amino-2-ethenylbut-2-enimidoyl chloride
PubChem CID163959040
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name3-amino-2-ethenylbut-2-enimidoyl chloride
SMILES[H]/N=C(\Cl)C(C=C)=C(C)N
InChIInChI=1S/C6H9ClN2/c1-3-5(4(2)8)6(7)9/h3,9H,1,8H2,2H3/b5-4?,9-6-
InChIKeyQNRVQFASIBMRQI-CSZDEEEVSA-N
XLogP1.62
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E,6E)-4-amino-5-hydroxy-2,3-dimethyl-6-[(methylideneamino)methylidene]octa-2,4,7-trienimidoyl chloride
CID 169189927
ethanimidamide;hydrate;hydrochloride
CID 160733537
(E)-2-methyl-3-(methylamino)prop-2-enimidoyl chloride
CID 167151920
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
(E)-2-aminobut-2-enediimidoyl dichloride
CID 137295960
2-chloroprop-2-enimidoyl chloride
CID 138597266
3-methylpenta-2,4-dien-2-amine
CID 141358440
(Z)-2-methylidenepent-3-enimidoyl chloride
CID 122550265
cobalt;ethanimidamide
CID 162055614
ethanimidamide;propan-2-one;vanadium
CID 159949516
(Z)-4-chloro-4-imino-3-methylbut-2-enimidoyl fluoride
CID 138494935
5-methylhexa-1,4-dien-3-imine
CID 130197601

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-ethenylbut-2-enimidoyl chloride?
The IUPAC name of 3-amino-2-ethenylbut-2-enimidoyl chloride (CID 163959040) is 3-amino-2-ethenylbut-2-enimidoyl chloride.
What is the SMILES notation for 3-amino-2-ethenylbut-2-enimidoyl chloride?
The canonical SMILES for 3-amino-2-ethenylbut-2-enimidoyl chloride is [H]/N=C(\Cl)C(C=C)=C(C)N.
What is the InChIKey of 3-amino-2-ethenylbut-2-enimidoyl chloride?
The InChIKey is QNRVQFASIBMRQI-CSZDEEEVSA-N. The full InChI is InChI=1S/C6H9ClN2/c1-3-5(4(2)8)6(7)9/h3,9H,1,8H2,2H3/b5-4?,9-6-.
What are the key properties of 3-amino-2-ethenylbut-2-enimidoyl chloride?
3-amino-2-ethenylbut-2-enimidoyl chloride has a molecular weight of 144.60 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-ethenylbut-2-enimidoyl chloride is sourced from PubChem (CID 163959040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).