1,3-diisocyanato-2-methylpentane

C8H12N2O2 — CID 89195944

IUPAC1,3-diisocyanato-2-methylpentane
SMILESCCC(N=C=O)C(C)CN=C=O
InChIInChI=1S/C8H12N2O2/c1-3-8(10-6-12)7(2)4-9-5-11/h7-8H,3-4H2,1-2H3
InChIKeyRZCFMQPFEQVGRL-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.07
Rot. Bonds5

About 1,3-diisocyanato-2-methylpentane

1,3-diisocyanato-2-methylpentane (PubChem CID 89195944) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1,3-diisocyanato-2-methylpentane.

Molecular Properties

Compound Name1,3-diisocyanato-2-methylpentane
PubChem CID89195944
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1,3-diisocyanato-2-methylpentane
SMILESCCC(N=C=O)C(C)CN=C=O
InChIInChI=1S/C8H12N2O2/c1-3-8(10-6-12)7(2)4-9-5-11/h7-8H,3-4H2,1-2H3
InChIKeyRZCFMQPFEQVGRL-UHFFFAOYSA-N
XLogP1.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.07
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 1,3-diisocyanato-2-methylpentane?
The IUPAC name of 1,3-diisocyanato-2-methylpentane (CID 89195944) is 1,3-diisocyanato-2-methylpentane.
What is the SMILES notation for 1,3-diisocyanato-2-methylpentane?
The canonical SMILES for 1,3-diisocyanato-2-methylpentane is CCC(N=C=O)C(C)CN=C=O.
What is the InChIKey of 1,3-diisocyanato-2-methylpentane?
The InChIKey is RZCFMQPFEQVGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-8(10-6-12)7(2)4-9-5-11/h7-8H,3-4H2,1-2H3.
What are the key properties of 1,3-diisocyanato-2-methylpentane?
1,3-diisocyanato-2-methylpentane has a molecular weight of 168.20 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanato-2-methylpentane is sourced from PubChem (CID 89195944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).