(2-isocyanato-4-phenylbuta-1,3-dienyl)benzene

C17H13NO — CID 54479631

IUPAC(2-isocyanato-4-phenylbuta-1,3-dienyl)benzene
SMILESO=C=NC(C=Cc1ccccc1)=Cc1ccccc1
InChIInChI=1S/C17H13NO/c19-14-18-17(13-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-13H
InChIKeyXOCDRWIMQADRIZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP4.08
Rot. Bonds4

About (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene

(2-isocyanato-4-phenylbuta-1,3-dienyl)benzene (PubChem CID 54479631) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene.

Molecular Properties

Compound Name(2-isocyanato-4-phenylbuta-1,3-dienyl)benzene
PubChem CID54479631
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name(2-isocyanato-4-phenylbuta-1,3-dienyl)benzene
SMILESO=C=NC(C=Cc1ccccc1)=Cc1ccccc1
InChIInChI=1S/C17H13NO/c19-14-18-17(13-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-13H
InChIKeyXOCDRWIMQADRIZ-UHFFFAOYSA-N
XLogP4.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-thionitrosoprop-2-enamide
CID 91610394
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
CID 131855579
CID 131855579
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040

Frequently Asked Questions

What is the IUPAC name of (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene?
The IUPAC name of (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene (CID 54479631) is (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene.
What is the SMILES notation for (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene?
The canonical SMILES for (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene is O=C=NC(C=Cc1ccccc1)=Cc1ccccc1.
What is the InChIKey of (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene?
The InChIKey is XOCDRWIMQADRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c19-14-18-17(13-16-9-5-2-6-10-16)12-11-15-7-3-1-4-8-15/h1-13H.
What are the key properties of (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene?
(2-isocyanato-4-phenylbuta-1,3-dienyl)benzene has a molecular weight of 247.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyanato-4-phenylbuta-1,3-dienyl)benzene is sourced from PubChem (CID 54479631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).