1,5-dideuterio-3-methylpentane;isocyanic acid

C7H15NO — CID 175806677

IUPAC1,5-dideuterio-3-methylpentane;isocyanic acid
SMILESN=C=O.[2H]CCC(C)CC[2H]
InChIInChI=1S/C6H14.CHNO/c1-4-6(3)5-2;2-1-3/h6H,4-5H2,1-3H3;2H/i1D,2D;
InChIKeyYMGWUSNHMHRHNW-PRDLOPAJSA-N
MW131.22 g/mol
LogP2.34
Rot. Bonds4

About 1,5-dideuterio-3-methylpentane;isocyanic acid

1,5-dideuterio-3-methylpentane;isocyanic acid (PubChem CID 175806677) has the molecular formula C7H15NO and a molecular weight of 131.22 g/mol. Its IUPAC name is 1,5-dideuterio-3-methylpentane;isocyanic acid.

Molecular Properties

Compound Name1,5-dideuterio-3-methylpentane;isocyanic acid
PubChem CID175806677
Molecular FormulaC7H15NO
Molecular Weight131.22 g/mol
Exact Mass131.13
IUPAC Name1,5-dideuterio-3-methylpentane;isocyanic acid
SMILESN=C=O.[2H]CCC(C)CC[2H]
InChIInChI=1S/C6H14.CHNO/c1-4-6(3)5-2;2-1-3/h6H,4-5H2,1-3H3;2H/i1D,2D;
InChIKeyYMGWUSNHMHRHNW-PRDLOPAJSA-N
XLogP2.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,5-dideuterio-3-methylpentane;isocyanic acid?
The IUPAC name of 1,5-dideuterio-3-methylpentane;isocyanic acid (CID 175806677) is 1,5-dideuterio-3-methylpentane;isocyanic acid.
What is the SMILES notation for 1,5-dideuterio-3-methylpentane;isocyanic acid?
The canonical SMILES for 1,5-dideuterio-3-methylpentane;isocyanic acid is N=C=O.[2H]CCC(C)CC[2H].
What is the InChIKey of 1,5-dideuterio-3-methylpentane;isocyanic acid?
The InChIKey is YMGWUSNHMHRHNW-PRDLOPAJSA-N. The full InChI is InChI=1S/C6H14.CHNO/c1-4-6(3)5-2;2-1-3/h6H,4-5H2,1-3H3;2H/i1D,2D;.
What are the key properties of 1,5-dideuterio-3-methylpentane;isocyanic acid?
1,5-dideuterio-3-methylpentane;isocyanic acid has a molecular weight of 131.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dideuterio-3-methylpentane;isocyanic acid is sourced from PubChem (CID 175806677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).