1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene

C17H14N2O2 — CID 87934287

IUPAC1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene
SMILESCC(CN=C=O)(c1ccccc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C17H14N2O2/c1-17(11-18-12-20,14-5-3-2-4-6-14)15-7-9-16(10-8-15)19-13-21/h2-10H,11H2,1H3
InChIKeyVGTMYPGRRYNDJN-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.30
Rot. Bonds5

About 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene

1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene (PubChem CID 87934287) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene
PubChem CID87934287
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene
SMILESCC(CN=C=O)(c1ccccc1)c1ccc(N=C=O)cc1
InChIInChI=1S/C17H14N2O2/c1-17(11-18-12-20,14-5-3-2-4-6-14)15-7-9-16(10-8-15)19-13-21/h2-10H,11H2,1H3
InChIKeyVGTMYPGRRYNDJN-UHFFFAOYSA-N
XLogP3.30
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene?
The IUPAC name of 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene (CID 87934287) is 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene.
What is the SMILES notation for 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene?
The canonical SMILES for 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene is CC(CN=C=O)(c1ccccc1)c1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene?
The InChIKey is VGTMYPGRRYNDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-17(11-18-12-20,14-5-3-2-4-6-14)15-7-9-16(10-8-15)19-13-21/h2-10H,11H2,1H3.
What are the key properties of 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene?
1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene has a molecular weight of 278.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(1-isocyanato-2-phenylpropan-2-yl)benzene is sourced from PubChem (CID 87934287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).