4-isocyanatoheptane

C8H15NO — CID 22102269

IUPAC4-isocyanatoheptane
SMILESCCCC(CCC)N=C=O
InChIInChI=1S/C8H15NO/c1-3-5-8(6-4-2)9-7-10/h8H,3-6H2,1-2H3
InChIKeyMXACCRVHOAJKBF-UHFFFAOYSA-N
MW141.21 g/mol
LogP2.29
Rot. Bonds5

About 4-isocyanatoheptane

4-isocyanatoheptane (PubChem CID 22102269) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 4-isocyanatoheptane.

Molecular Properties

Compound Name4-isocyanatoheptane
PubChem CID22102269
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name4-isocyanatoheptane
SMILESCCCC(CCC)N=C=O
InChIInChI=1S/C8H15NO/c1-3-5-8(6-4-2)9-7-10/h8H,3-6H2,1-2H3
InChIKeyMXACCRVHOAJKBF-UHFFFAOYSA-N
XLogP2.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-isocyanatononane
CID 153403979
4-isocyanato-2-methylhept-1-ene
CID 23105150
3-isocyanatohexyl prop-2-enoate
CID 88743681
3,7-diisocyanatononane
CID 146172232
(7S)-1,7-diisocyanatoundecane
CID 89383286
3-(diisocyanatomethyl)hexane
CID 89311112
disilanyl(3-isocyanatopentyl)silane
CID 151401742
1,1,1,7-tetraisocyanatododecane
CID 150641098
4-isocyanatononadecyl cyanate
CID 162472649
4-isocyanatohexanoic acid
CID 87061372
1-isocyanatobutoxy(dimethyl)silane
CID 173012151
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669

Frequently Asked Questions

What is the IUPAC name of 4-isocyanatoheptane?
The IUPAC name of 4-isocyanatoheptane (CID 22102269) is 4-isocyanatoheptane.
What is the SMILES notation for 4-isocyanatoheptane?
The canonical SMILES for 4-isocyanatoheptane is CCCC(CCC)N=C=O.
What is the InChIKey of 4-isocyanatoheptane?
The InChIKey is MXACCRVHOAJKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-3-5-8(6-4-2)9-7-10/h8H,3-6H2,1-2H3.
What are the key properties of 4-isocyanatoheptane?
4-isocyanatoheptane has a molecular weight of 141.21 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatoheptane is sourced from PubChem (CID 22102269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).