N-(4-isocyanatobutyl)-2-methylprop-2-enamide

C9H14N2O2 — CID 87112156

IUPACN-(4-isocyanatobutyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCN=C=O
InChIInChI=1S/C9H14N2O2/c1-8(2)9(13)11-6-4-3-5-10-7-12/h1,3-6H2,2H3,(H,11,13)
InChIKeyWWEMPWZROXJZIN-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.79
Rot. Bonds6

About N-(4-isocyanatobutyl)-2-methylprop-2-enamide

N-(4-isocyanatobutyl)-2-methylprop-2-enamide (PubChem CID 87112156) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is N-(4-isocyanatobutyl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(4-isocyanatobutyl)-2-methylprop-2-enamide
PubChem CID87112156
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC NameN-(4-isocyanatobutyl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCCN=C=O
InChIInChI=1S/C9H14N2O2/c1-8(2)9(13)11-6-4-3-5-10-7-12/h1,3-6H2,2H3,(H,11,13)
InChIKeyWWEMPWZROXJZIN-UHFFFAOYSA-N
XLogP0.79
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-(methylideneamino)propyl]prop-2-enamide
CID 118147374
3-(6-isocyanatohexyl)-1-(6-isocyanatohexylcarbamoyl)-1-methylurea
CID 59554658
N-icosyl-2-methylprop-2-enamide
CID 22336363
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836
6-isocyanato-2-methylhex-1-en-3-one
CID 23105048
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
N-(3-dimethylarsanylpropyl)-2-methylprop-2-enamide
CID 87191392
N-(3-aminopropyl)-2-methylprop-2-enamide
CID 158225145
2-methyl-N-[3-[3-[3-(3-methylbuta-1,3-dien-2-ylamino)propylamino]buta-1,3-dien-2-ylamino]propyl]prop-2-enamide
CID 166886440
N-(3-bromopropyl)-2-methylprop-2-enamide
CID 86134938
N-[4-[(2-cyanoacetyl)amino]butyl]-2-methylprop-2-enamide
CID 146301935
N-(5-methoxypentyl)-2-methylprop-2-enamide
CID 137383659

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanatobutyl)-2-methylprop-2-enamide?
The IUPAC name of N-(4-isocyanatobutyl)-2-methylprop-2-enamide (CID 87112156) is N-(4-isocyanatobutyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(4-isocyanatobutyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(4-isocyanatobutyl)-2-methylprop-2-enamide is C=C(C)C(=O)NCCCCN=C=O.
What is the InChIKey of N-(4-isocyanatobutyl)-2-methylprop-2-enamide?
The InChIKey is WWEMPWZROXJZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8(2)9(13)11-6-4-3-5-10-7-12/h1,3-6H2,2H3,(H,11,13).
What are the key properties of N-(4-isocyanatobutyl)-2-methylprop-2-enamide?
N-(4-isocyanatobutyl)-2-methylprop-2-enamide has a molecular weight of 182.22 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanatobutyl)-2-methylprop-2-enamide is sourced from PubChem (CID 87112156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).