1,3-diisocyanatopropane;isocyanic acid

C6H7N3O3 — CID 174386092

IUPAC1,3-diisocyanatopropane;isocyanic acid
SMILESN=C=O.O=C=NCCCN=C=O
InChIInChI=1S/C5H6N2O2.CHNO/c8-4-6-2-1-3-7-5-9;2-1-3/h1-3H2;2H
InChIKeyCKQSOZIZEDITJS-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.05
Rot. Bonds4

About 1,3-diisocyanatopropane;isocyanic acid

1,3-diisocyanatopropane;isocyanic acid (PubChem CID 174386092) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 1,3-diisocyanatopropane;isocyanic acid.

Molecular Properties

Compound Name1,3-diisocyanatopropane;isocyanic acid
PubChem CID174386092
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name1,3-diisocyanatopropane;isocyanic acid
SMILESN=C=O.O=C=NCCCN=C=O
InChIInChI=1S/C5H6N2O2.CHNO/c8-4-6-2-1-3-7-5-9;2-1-3/h1-3H2;2H
InChIKeyCKQSOZIZEDITJS-UHFFFAOYSA-N
XLogP-0.05
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,3-diisocyanatopropane;isocyanic acid?
The IUPAC name of 1,3-diisocyanatopropane;isocyanic acid (CID 174386092) is 1,3-diisocyanatopropane;isocyanic acid.
What is the SMILES notation for 1,3-diisocyanatopropane;isocyanic acid?
The canonical SMILES for 1,3-diisocyanatopropane;isocyanic acid is N=C=O.O=C=NCCCN=C=O.
What is the InChIKey of 1,3-diisocyanatopropane;isocyanic acid?
The InChIKey is CKQSOZIZEDITJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.CHNO/c8-4-6-2-1-3-7-5-9;2-1-3/h1-3H2;2H.
What are the key properties of 1,3-diisocyanatopropane;isocyanic acid?
1,3-diisocyanatopropane;isocyanic acid has a molecular weight of 169.14 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatopropane;isocyanic acid is sourced from PubChem (CID 174386092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).