1,3-diisocyanatopentane

C7H10N2O2 — CID 10866549

IUPAC1,3-diisocyanatopentane
SMILESCCC(CCN=C=O)N=C=O
InChIInChI=1S/C7H10N2O2/c1-2-7(9-6-11)3-4-8-5-10/h7H,2-4H2,1H3
InChIKeyYKRRZNBERLCYHH-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.83
Rot. Bonds5

About 1,3-diisocyanatopentane

1,3-diisocyanatopentane (PubChem CID 10866549) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1,3-diisocyanatopentane.

Molecular Properties

Compound Name1,3-diisocyanatopentane
PubChem CID10866549
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1,3-diisocyanatopentane
SMILESCCC(CCN=C=O)N=C=O
InChIInChI=1S/C7H10N2O2/c1-2-7(9-6-11)3-4-8-5-10/h7H,2-4H2,1H3
InChIKeyYKRRZNBERLCYHH-UHFFFAOYSA-N
XLogP0.83
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.83
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

Pentane, 1,5-diisocyanato-
CID 11948526
(S)-(+)-2-Hexyl isocyanate
CID 7018268
2-Isocyanatopentane
CID 19022275
(R)-(-)-2-Hexyl isocyanate
CID 7018267
1,3-Diisocyanatocyclopentane
CID 11948531
Methyl 2,6-diisocyanatohexane
CID 19022530
1,3,5-Triisocyanatopentane
CID 19798161
1,4-Diisocyanatohexane
CID 19818715
2,6-Diisocyanatoheptane
CID 20303810
Pentane diisocyanate
CID 21514335
Hexane, 1,5-diisocyanato-
CID 9964200
2,3-Diisocyanatohexane
CID 14048287

Frequently Asked Questions

What is the IUPAC name of 1,3-diisocyanatopentane?
The IUPAC name of 1,3-diisocyanatopentane (CID 10866549) is 1,3-diisocyanatopentane.
What is the SMILES notation for 1,3-diisocyanatopentane?
The canonical SMILES for 1,3-diisocyanatopentane is CCC(CCN=C=O)N=C=O.
What is the InChIKey of 1,3-diisocyanatopentane?
The InChIKey is YKRRZNBERLCYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-2-7(9-6-11)3-4-8-5-10/h7H,2-4H2,1H3.
What are the key properties of 1,3-diisocyanatopentane?
1,3-diisocyanatopentane has a molecular weight of 154.17 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatopentane is sourced from PubChem (CID 10866549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).