N-(1-chloropropyl)-2-methylprop-2-enamide

C7H12ClNO — CID 23228242

IUPACN-(1-chloropropyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(Cl)CC
InChIInChI=1S/C7H12ClNO/c1-4-6(8)9-7(10)5(2)3/h6H,2,4H2,1,3H3,(H,9,10)
InChIKeyDNXJRGVZQNLIHW-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.65
Rot. Bonds3

About N-(1-chloropropyl)-2-methylprop-2-enamide

N-(1-chloropropyl)-2-methylprop-2-enamide (PubChem CID 23228242) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is N-(1-chloropropyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(1-chloropropyl)-2-methylprop-2-enamide
PubChem CID23228242
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC NameN-(1-chloropropyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NC(Cl)CC
InChIInChI=1S/C7H12ClNO/c1-4-6(8)9-7(10)5(2)3/h6H,2,4H2,1,3H3,(H,9,10)
InChIKeyDNXJRGVZQNLIHW-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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

2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 87553000
N-(dibutoxymethyl)-2-methylprop-2-enamide
CID 91873110
N-[1-(4-chlorophenyl)propyl]-2-methylprop-2-enamide
CID 166291370
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
2-methyl-N-[9-(2-methylprop-2-enoylamino)dodecan-4-yl]prop-2-enamide
CID 175297760
2-methyl-N-[(1S)-1-sulfanylethyl]prop-2-enamide
CID 134338956
2-methyl-N-[1-tris(trimethylsilyloxy)silylpropyl]prop-2-enamide
CID 18769275
2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 87269994
triethyl-[2-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943537

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropyl)-2-methylprop-2-enamide?
The IUPAC name of N-(1-chloropropyl)-2-methylprop-2-enamide (CID 23228242) is N-(1-chloropropyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(1-chloropropyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(1-chloropropyl)-2-methylprop-2-enamide is C=C(C)C(=O)NC(Cl)CC.
What is the InChIKey of N-(1-chloropropyl)-2-methylprop-2-enamide?
The InChIKey is DNXJRGVZQNLIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-4-6(8)9-7(10)5(2)3/h6H,2,4H2,1,3H3,(H,9,10).
What are the key properties of N-(1-chloropropyl)-2-methylprop-2-enamide?
N-(1-chloropropyl)-2-methylprop-2-enamide has a molecular weight of 161.63 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropyl)-2-methylprop-2-enamide is sourced from PubChem (CID 23228242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).