3-(4-isocyanatophenyl)prop-2-enal

C10H7NO2 — CID 169459179

IUPAC3-(4-isocyanatophenyl)prop-2-enal
SMILESO=C=Nc1ccc(C=CC=O)cc1
InChIInChI=1S/C10H7NO2/c12-7-1-2-9-3-5-10(6-4-9)11-8-13/h1-7H
InChIKeyNFEANPYVDCGANL-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.87
Rot. Bonds3

About 3-(4-isocyanatophenyl)prop-2-enal

3-(4-isocyanatophenyl)prop-2-enal (PubChem CID 169459179) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-(4-isocyanatophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-isocyanatophenyl)prop-2-enal
PubChem CID169459179
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name3-(4-isocyanatophenyl)prop-2-enal
SMILESO=C=Nc1ccc(C=CC=O)cc1
InChIInChI=1S/C10H7NO2/c12-7-1-2-9-3-5-10(6-4-9)11-8-13/h1-7H
InChIKeyNFEANPYVDCGANL-UHFFFAOYSA-N
XLogP1.87
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-Methylphenyl isocyanate
CID 69325
4-Nitrocinnamaldehyde
CID 5354135
4-(Dimethylamino)cinnamaldehyde
CID 5284506
5-(4-Nitrophenyl)-2,4-pentadienal
CID 6433340
4-(Dimethylamino)-cinnamaldehyde
CID 92224
4-Ethylphenyl isocyanate
CID 90007
4-Butylphenyl isocyanate
CID 2796313
1-Isocyanato-4-(isocyanatomethyl)benzene
CID 4200739
(2E,4E)-5-(4-(dimethylamino)phenyl)penta-2,4-dienal
CID 6004359
5-(4-Nitrophenyl)penta-2,4-dienal
CID 17459
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 5940153
2-Propenal, 2-methyl-3-(4-nitrophenyl)-
CID 5370537

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanatophenyl)prop-2-enal?
The IUPAC name of 3-(4-isocyanatophenyl)prop-2-enal (CID 169459179) is 3-(4-isocyanatophenyl)prop-2-enal.
What is the SMILES notation for 3-(4-isocyanatophenyl)prop-2-enal?
The canonical SMILES for 3-(4-isocyanatophenyl)prop-2-enal is O=C=Nc1ccc(C=CC=O)cc1.
What is the InChIKey of 3-(4-isocyanatophenyl)prop-2-enal?
The InChIKey is NFEANPYVDCGANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c12-7-1-2-9-3-5-10(6-4-9)11-8-13/h1-7H.
What are the key properties of 3-(4-isocyanatophenyl)prop-2-enal?
3-(4-isocyanatophenyl)prop-2-enal has a molecular weight of 173.17 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanatophenyl)prop-2-enal is sourced from PubChem (CID 169459179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).