(1,3-diisocyanato-1-phenylpropyl)benzene

C17H14N2O2 — CID 57279386

IUPAC(1,3-diisocyanato-1-phenylpropyl)benzene
SMILESO=C=NCCC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-13-18-12-11-17(19-14-21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-12H2
InChIKeyIZUSWZXYMQJNCH-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.99
Rot. Bonds6

About (1,3-diisocyanato-1-phenylpropyl)benzene

(1,3-diisocyanato-1-phenylpropyl)benzene (PubChem CID 57279386) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (1,3-diisocyanato-1-phenylpropyl)benzene.

Molecular Properties

Compound Name(1,3-diisocyanato-1-phenylpropyl)benzene
PubChem CID57279386
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(1,3-diisocyanato-1-phenylpropyl)benzene
SMILESO=C=NCCC(N=C=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-13-18-12-11-17(19-14-21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-12H2
InChIKeyIZUSWZXYMQJNCH-UHFFFAOYSA-N
XLogP2.99
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-diisocyanatobutan-2-ylbenzene
CID 87906482
(bromo-isocyanato-phenylmethyl)benzene
CID 134915009
lithium;[diisocyanato(phenyl)methyl]benzene;hydride
CID 173310632
CID 164523807
CID 164523807
2-(3,3,5-triisocyanatopentyl)isoindole-1,3-dione
CID 57265592
isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene
CID 161075384
fluorobenzene;isocyanatoethane
CID 174836485
1-bromo-2-(1,1-difluoro-3-isocyanatopropyl)benzene
CID 84810772
1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene
CID 84794908
(4-isocyanato-1-phenylbutyl)benzene
CID 174773142
1-chloro-4-[diisocyanato(phenyl)methyl]benzene
CID 141414118
(1-isocyanato-1,2,2-triphenylethyl)benzene
CID 140972079

Frequently Asked Questions

What is the IUPAC name of (1,3-diisocyanato-1-phenylpropyl)benzene?
The IUPAC name of (1,3-diisocyanato-1-phenylpropyl)benzene (CID 57279386) is (1,3-diisocyanato-1-phenylpropyl)benzene.
What is the SMILES notation for (1,3-diisocyanato-1-phenylpropyl)benzene?
The canonical SMILES for (1,3-diisocyanato-1-phenylpropyl)benzene is O=C=NCCC(N=C=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1,3-diisocyanato-1-phenylpropyl)benzene?
The InChIKey is IZUSWZXYMQJNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-13-18-12-11-17(19-14-21,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-12H2.
What are the key properties of (1,3-diisocyanato-1-phenylpropyl)benzene?
(1,3-diisocyanato-1-phenylpropyl)benzene has a molecular weight of 278.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diisocyanato-1-phenylpropyl)benzene is sourced from PubChem (CID 57279386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).