N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide

C12H12N2O2 — CID 169465544

IUPACN-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1ccccc1N=C=O
InChIInChI=1S/C12H12N2O2/c1-10(16)13-8-4-6-11-5-2-3-7-12(11)14-9-15/h2-7H,8H2,1H3,(H,13,16)
InChIKeyNSWRWIIWESYFIJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.80
Rot. Bonds4

About N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide

N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide (PubChem CID 169465544) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide
PubChem CID169465544
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC NameN-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1ccccc1N=C=O
InChIInChI=1S/C12H12N2O2/c1-10(16)13-8-4-6-11-5-2-3-7-12(11)14-9-15/h2-7H,8H2,1H3,(H,13,16)
InChIKeyNSWRWIIWESYFIJ-UHFFFAOYSA-N
XLogP1.80
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-isocyanatophenyl)-N-methylbut-3-en-1-amine
CID 170495852
N-(3-naphthalen-1-ylprop-2-enyl)acetamide
CID 169465612
N-[3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 169465048
N-[3-[2-(cyanomethyl)phenyl]prop-2-enyl]acetamide
CID 169466550
N-[3-(2,3-dichlorophenyl)prop-2-enyl]acetamide
CID 169464992
N-[3-(2-ethoxyphenyl)prop-2-enyl]acetamide
CID 169465357
N-[3-(2-amino-3-methylphenyl)prop-2-enyl]acetamide
CID 169465158
N-[3-(3-fluoro-2-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465029
N-[3-(2-amino-3-pyridinyl)prop-2-enyl]acetamide
CID 169464873
3-(3-acetamidoprop-1-enyl)-2-methylbenzoic acid
CID 169465735
N-[3-(1-benzofuran-3-yl)prop-2-enyl]acetamide
CID 169465577
N-[3-[2-(2-hydrazinyl-2-oxoethoxy)phenyl]prop-2-enyl]acetamide
CID 169466327

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide (CID 169465544) is N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide is CC(=O)NCC=Cc1ccccc1N=C=O.
What is the InChIKey of N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide?
The InChIKey is NSWRWIIWESYFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-10(16)13-8-4-6-11-5-2-3-7-12(11)14-9-15/h2-7H,8H2,1H3,(H,13,16).
What are the key properties of N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide?
N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide has a molecular weight of 216.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-isocyanatophenyl)prop-2-enyl]acetamide is sourced from PubChem (CID 169465544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).