1-isocyanato-4-methylpentane

C7H13NO — CID 12705326

IUPAC1-isocyanato-4-methylpentane
SMILESCC(C)CCCN=C=O
InChIInChI=1S/C7H13NO/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
InChIKeyJZRKHDXSWFGREU-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.76
Rot. Bonds4

About 1-isocyanato-4-methylpentane

1-isocyanato-4-methylpentane (PubChem CID 12705326) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-isocyanato-4-methylpentane.

Molecular Properties

Compound Name1-isocyanato-4-methylpentane
PubChem CID12705326
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-isocyanato-4-methylpentane
SMILESCC(C)CCCN=C=O
InChIInChI=1S/C7H13NO/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3
InChIKeyJZRKHDXSWFGREU-UHFFFAOYSA-N
XLogP1.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1-isocyanato-23-methyltetracosane
CID 140840712
1,1-difluoro-4-isocyanatobutane
CID 84762409
[6-isocyanato-3-(3-isocyanatopropyl)hexan-2-yl]oxysilane
CID 173111967
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanato-4,6-dimethylheptane
CID 54137762
CID 16665748
CID 16665748
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
1-isocyanato-3-propan-2-ylsulfanylpropane
CID 21490448
N-ethyl-N'-(4-methylpentyl)methanediimine chloride
CID 169423866
1,3-diisocyanatobutane
CID 22019922

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-methylpentane?
The IUPAC name of 1-isocyanato-4-methylpentane (CID 12705326) is 1-isocyanato-4-methylpentane.
What is the SMILES notation for 1-isocyanato-4-methylpentane?
The canonical SMILES for 1-isocyanato-4-methylpentane is CC(C)CCCN=C=O.
What is the InChIKey of 1-isocyanato-4-methylpentane?
The InChIKey is JZRKHDXSWFGREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2)4-3-5-8-6-9/h7H,3-5H2,1-2H3.
What are the key properties of 1-isocyanato-4-methylpentane?
1-isocyanato-4-methylpentane has a molecular weight of 127.19 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-methylpentane is sourced from PubChem (CID 12705326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).