1-isocyano-3-methylpentane

C7H13N — CID 71472959

IUPAC1-isocyano-3-methylpentane
SMILES[C-]#[N+]CCC(C)CC
InChIInChI=1S/C7H13N/c1-4-7(2)5-6-8-3/h7H,4-6H2,1-2H3
InChIKeyBCRZTKMCHRANAD-UHFFFAOYSA-N
MW111.19 g/mol
LogP2.34
Rot. Bonds3

About 1-isocyano-3-methylpentane

1-isocyano-3-methylpentane (PubChem CID 71472959) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 1-isocyano-3-methylpentane.

Molecular Properties

Compound Name1-isocyano-3-methylpentane
PubChem CID71472959
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name1-isocyano-3-methylpentane
SMILES[C-]#[N+]CCC(C)CC
InChIInChI=1S/C7H13N/c1-4-7(2)5-6-8-3/h7H,4-6H2,1-2H3
InChIKeyBCRZTKMCHRANAD-UHFFFAOYSA-N
XLogP2.34
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-methylbutane-1-tellurol
CID 174450990
(3R,7R)-3,7-dimethylnonane
CID 42626759
1-isocyano-3-methylbutane;methanone;2-methylpropane;ruthenium(4+)
CID 169317249
ethane;3,6,7,10-tetramethyldodecane
CID 143901344
(3R,6R)-3,6-dimethylnonane
CID 170848352
2,5-dimethylheptane;propane
CID 145235091
3-methylpentane;propane
CID 123266773
methane;3-methylpentane
CID 153359275
methane;3-methylpentane
CID 157218592
3-methylpentane;hydrate
CID 144914279
ethane;3-methylpentane
CID 91147782
3-methylheptane;2-methylpentane
CID 165405793

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-methylpentane?
The IUPAC name of 1-isocyano-3-methylpentane (CID 71472959) is 1-isocyano-3-methylpentane.
What is the SMILES notation for 1-isocyano-3-methylpentane?
The canonical SMILES for 1-isocyano-3-methylpentane is [C-]#[N+]CCC(C)CC.
What is the InChIKey of 1-isocyano-3-methylpentane?
The InChIKey is BCRZTKMCHRANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-4-7(2)5-6-8-3/h7H,4-6H2,1-2H3.
What are the key properties of 1-isocyano-3-methylpentane?
1-isocyano-3-methylpentane has a molecular weight of 111.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-methylpentane is sourced from PubChem (CID 71472959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).