N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide

C11H15ClN2O — CID 123446502

IUPACN-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide
SMILESC=C(/C=N/C)C(=O)NC(C)=CC(Cl)=CC
InChIInChI=1S/C11H15ClN2O/c1-5-10(12)6-9(3)14-11(15)8(2)7-13-4/h5-7H,2H2,1,3-4H3,(H,14,15)/b9-6?,10-5?,13-7+
InChIKeyOTTFZHMVPZLAOV-IYEUIZPGSA-N
MW226.71 g/mol
LogP2.41
Rot. Bonds4

About N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide

N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide (PubChem CID 123446502) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide
PubChem CID123446502
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC NameN-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide
SMILESC=C(/C=N/C)C(=O)NC(C)=CC(Cl)=CC
InChIInChI=1S/C11H15ClN2O/c1-5-10(12)6-9(3)14-11(15)8(2)7-13-4/h5-7H,2H2,1,3-4H3,(H,14,15)/b9-6?,10-5?,13-7+
InChIKeyOTTFZHMVPZLAOV-IYEUIZPGSA-N
XLogP2.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.41
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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Related Compounds

N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
CID 123557280
2-(4-Chlorohexa-2,4-dien-2-ylcarbamoyl)prop-2-enylidene-(3-chloropenta-1,3-dien-2-yl)-methylazanium
CID 123566788
N-[(E)-but-2-en-2-yl]-2-methanimidoylprop-2-enamide
CID 129171349
4-chloro-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078771
N-[(Z)-2-chloropent-2-en-3-yl]-2-methanimidoylprop-2-enamide
CID 164585960

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide?
The IUPAC name of N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide (CID 123446502) is N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide.
What is the SMILES notation for N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide?
The canonical SMILES for N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide is C=C(/C=N/C)C(=O)NC(C)=CC(Cl)=CC.
What is the InChIKey of N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide?
The InChIKey is OTTFZHMVPZLAOV-IYEUIZPGSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-5-10(12)6-9(3)14-11(15)8(2)7-13-4/h5-7H,2H2,1,3-4H3,(H,14,15)/b9-6?,10-5?,13-7+.
What are the key properties of N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide?
N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide has a molecular weight of 226.71 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide is sourced from PubChem (CID 123446502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).