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

C13H14N2O2 — CID 57300990

IUPAC1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene
SMILESCCCC(CN=C=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C13H14N2O2/c1-2-3-12(8-14-9-16)11-4-6-13(7-5-11)15-10-17/h4-7,12H,2-3,8H2,1H3
InChIKeyQIGFBXSQCDRBPV-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.87
Rot. Bonds6

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

1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene (PubChem CID 57300990) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene
PubChem CID57300990
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene
SMILESCCCC(CN=C=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C13H14N2O2/c1-2-3-12(8-14-9-16)11-4-6-13(7-5-11)15-10-17/h4-7,12H,2-3,8H2,1H3
InChIKeyQIGFBXSQCDRBPV-UHFFFAOYSA-N
XLogP2.87
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.87
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-isocyanatopentan-2-yl)benzene?
The IUPAC name of 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene (CID 57300990) is 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene.
What is the SMILES notation for 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene?
The canonical SMILES for 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene is CCCC(CN=C=O)c1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene?
The InChIKey is QIGFBXSQCDRBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-3-12(8-14-9-16)11-4-6-13(7-5-11)15-10-17/h4-7,12H,2-3,8H2,1H3.
What are the key properties of 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene?
1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene has a molecular weight of 230.27 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene is sourced from PubChem (CID 57300990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).