N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride

C14H16Cl2N2O — CID 89311599

IUPACN-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride
SMILESC=C/C(Cl)=N/C=C(\C)NC(=O)C(=C)/C=C\C(Cl)=C/C
InChIInChI=1S/C14H16Cl2N2O/c1-5-12(15)8-7-10(3)14(19)18-11(4)9-17-13(16)6-2/h5-9H,2-3H2,1,4H3,(H,18,19)/b8-7-,11-9+,12-5+,17-13-
InChIKeyCAOQAHVXBLADLS-DYOJZAIOSA-N
MW299.20 g/mol
LogP4.04
Rot. Bonds6

About N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride

N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride (PubChem CID 89311599) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride.

Molecular Properties

Compound NameN-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride
PubChem CID89311599
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC NameN-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride
SMILESC=C/C(Cl)=N/C=C(\C)NC(=O)C(=C)/C=C\C(Cl)=C/C
InChIInChI=1S/C14H16Cl2N2O/c1-5-12(15)8-7-10(3)14(19)18-11(4)9-17-13(16)6-2/h5-9H,2-3H2,1,4H3,(H,18,19)/b8-7-,11-9+,12-5+,17-13-
InChIKeyCAOQAHVXBLADLS-DYOJZAIOSA-N
XLogP4.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride?
The IUPAC name of N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride (CID 89311599) is N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride.
What is the SMILES notation for N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride?
The canonical SMILES for N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride is C=C/C(Cl)=N/C=C(\C)NC(=O)C(=C)/C=C\C(Cl)=C/C.
What is the InChIKey of N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride?
The InChIKey is CAOQAHVXBLADLS-DYOJZAIOSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-5-12(15)8-7-10(3)14(19)18-11(4)9-17-13(16)6-2/h5-9H,2-3H2,1,4H3,(H,18,19)/b8-7-,11-9+,12-5+,17-13-.
What are the key properties of N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride?
N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride has a molecular weight of 299.20 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride is sourced from PubChem (CID 89311599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).