2-isocyanato-3-phenylpropanamide

C10H10N2O2 — CID 151880356

IUPAC2-isocyanato-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)N=C=O
InChIInChI=1S/C10H10N2O2/c11-10(14)9(12-7-13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H2,11,14)
InChIKeySOOPSLGZJGFFCQ-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.42
Rot. Bonds4

About 2-isocyanato-3-phenylpropanamide

2-isocyanato-3-phenylpropanamide (PubChem CID 151880356) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-isocyanato-3-phenylpropanamide.

Molecular Properties

Compound Name2-isocyanato-3-phenylpropanamide
PubChem CID151880356
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name2-isocyanato-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)N=C=O
InChIInChI=1S/C10H10N2O2/c11-10(14)9(12-7-13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H2,11,14)
InChIKeySOOPSLGZJGFFCQ-UHFFFAOYSA-N
XLogP0.42
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.42
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

(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2S)-2-isothiocyanato-3-phenylpropanamide
CID 150016333
(2S)-2-isocyanato-3-(4-phenylphenyl)propanoic acid
CID 100968088
propan-2-yl 3-isocyanato-2-oxo-4-phenylbutanoate
CID 141033083
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
CID 146437179
3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
isocyanato 2-hydroxy-3-phenylpropanoate
CID 140659916
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
(2S)-2-isocyanato-5-oxo-5-phenylmethoxypentanoic acid
CID 140967906

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-phenylpropanamide?
The IUPAC name of 2-isocyanato-3-phenylpropanamide (CID 151880356) is 2-isocyanato-3-phenylpropanamide.
What is the SMILES notation for 2-isocyanato-3-phenylpropanamide?
The canonical SMILES for 2-isocyanato-3-phenylpropanamide is NC(=O)C(Cc1ccccc1)N=C=O.
What is the InChIKey of 2-isocyanato-3-phenylpropanamide?
The InChIKey is SOOPSLGZJGFFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c11-10(14)9(12-7-13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H2,11,14).
What are the key properties of 2-isocyanato-3-phenylpropanamide?
2-isocyanato-3-phenylpropanamide has a molecular weight of 190.20 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-phenylpropanamide is sourced from PubChem (CID 151880356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).