ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride

C9H16ClN — CID 145049180

IUPACethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride
SMILESC=C(/C=C\C)/N=C(\C)Cl.CC
InChIInChI=1S/C7H10ClN.C2H6/c1-4-5-6(2)9-7(3)8;1-2/h4-5H,2H2,1,3H3;1-2H3/b5-4-,9-7+;
InChIKeyKUMMEJKSFYHNLC-NWKPGZOISA-N
MW173.69 g/mol
LogP3.76
Rot. Bonds2

About ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride

ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride (PubChem CID 145049180) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride.

Molecular Properties

Compound Nameethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride
PubChem CID145049180
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Nameethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride
SMILESC=C(/C=C\C)/N=C(\C)Cl.CC
InChIInChI=1S/C7H10ClN.C2H6/c1-4-5-6(2)9-7(3)8;1-2/h4-5H,2H2,1,3H3;1-2H3/b5-4-,9-7+;
InChIKeyKUMMEJKSFYHNLC-NWKPGZOISA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3Z)-5-chlorohexa-1,3,5-trien-2-yl]propanimidoyl bromide
CID 91155857
N-[(3Z)-penta-1,3-dien-2-yl]propan-2-imine
CID 123334975
N-[(3E)-4-chloropenta-1,3-dien-2-yl]ethanimidoyl chloride
CID 123456499
N-penta-1,3-dien-2-ylpropan-2-imine
CID 123984668
N-(3-chloropenta-1,3-dien-2-yl)propan-2-imine
CID 124003711
N-[(2Z)-penta-2,4-dien-2-yl]ethanimidoyl chloride
CID 137546544
ethane;N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propan-2-imine
CID 142185116
ethane;N-[(2Z)-penta-2,4-dien-2-yl]propan-2-imine
CID 144244776
ethane;N-[(2E)-penta-2,4-dien-2-yl]propan-2-imine
CID 144436224
ethane;N-[(3Z)-penta-1,3-dien-2-yl]propan-2-imine
CID 145049173
N-buta-1,3-dien-2-ylethanimidoyl chloride
CID 145174636
N-[(4Z)-2,7-dimethylocta-2,4,6-trien-3-yl]ethanimidoyl chloride
CID 169683796

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride?
The IUPAC name of ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride (CID 145049180) is ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride.
What is the SMILES notation for ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride?
The canonical SMILES for ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride is C=C(/C=C\C)/N=C(\C)Cl.CC.
What is the InChIKey of ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride?
The InChIKey is KUMMEJKSFYHNLC-NWKPGZOISA-N. The full InChI is InChI=1S/C7H10ClN.C2H6/c1-4-5-6(2)9-7(3)8;1-2/h4-5H,2H2,1,3H3;1-2H3/b5-4-,9-7+;.
What are the key properties of ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride?
ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride has a molecular weight of 173.69 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3Z)-penta-1,3-dien-2-yl]ethanimidoyl chloride is sourced from PubChem (CID 145049180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).