N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride

C12H12ClNO2 — CID 173432083

IUPACN-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride
SMILESCC(=CC(=O)N(C)C(=O)Cl)c1ccccc1
InChIInChI=1S/C12H12ClNO2/c1-9(10-6-4-3-5-7-10)8-11(15)14(2)12(13)16/h3-8H,1-2H3
InChIKeyYXEJFNAOLDFNOB-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.91
Rot. Bonds2

About N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride

N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride (PubChem CID 173432083) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride
PubChem CID173432083
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC NameN-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride
SMILESCC(=CC(=O)N(C)C(=O)Cl)c1ccccc1
InChIInChI=1S/C12H12ClNO2/c1-9(10-6-4-3-5-7-10)8-11(15)14(2)12(13)16/h3-8H,1-2H3
InChIKeyYXEJFNAOLDFNOB-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(E)-N-methyl-N,3-diphenylbut-2-enamide
CID 11032331
(Z)-N-methoxy-N-methyl-3-phenylbut-2-enamide
CID 134920694
(E)-N-methyl-N-[4-[methyl-[(E)-3-phenylbut-2-enoyl]amino]butyl]-3-phenylbut-2-enamide
CID 166209803
4-phenylpent-3-en-2-one
CID 594380
ethane;4-phenylpent-3-en-2-one
CID 123324566
3-phenylbut-2-enoate
CID 6995278
1-chloro-4-phenylpent-3-en-2-one
CID 88656703
methyl (E)-3-phenylbut-2-enoate
CID 5354835
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
(E)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-phenylbut-2-enamide
CID 94193069
(E)-N,N-dimethyl-3-phenyl-3-phenyltellanylprop-2-enamide
CID 101134069
1-iodoprop-1-en-2-ylbenzene
CID 54065087

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride?
The IUPAC name of N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride (CID 173432083) is N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride.
What is the SMILES notation for N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride?
The canonical SMILES for N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride is CC(=CC(=O)N(C)C(=O)Cl)c1ccccc1.
What is the InChIKey of N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride?
The InChIKey is YXEJFNAOLDFNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-9(10-6-4-3-5-7-10)8-11(15)14(2)12(13)16/h3-8H,1-2H3.
What are the key properties of N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride?
N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride has a molecular weight of 237.69 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-phenylbut-2-enoyl)carbamoyl chloride is sourced from PubChem (CID 173432083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).