2,2-dimethylheptane;isocyanic acid

C11H22N2O2 — CID 87058865

IUPAC2,2-dimethylheptane;isocyanic acid
SMILESCCCCCC(C)(C)C.N=C=O.N=C=O
InChIInChI=1S/C9H20.2CHNO/c1-5-6-7-8-9(2,3)4;2*2-1-3/h5-8H2,1-4H3;2*2H
InChIKeyJTDWCIXOEPQECG-UHFFFAOYSA-N
MW214.31 g/mol
LogP3.41
Rot. Bonds3

About 2,2-dimethylheptane;isocyanic acid

2,2-dimethylheptane;isocyanic acid (PubChem CID 87058865) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2,2-dimethylheptane;isocyanic acid.

Molecular Properties

Compound Name2,2-dimethylheptane;isocyanic acid
PubChem CID87058865
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name2,2-dimethylheptane;isocyanic acid
SMILESCCCCCC(C)(C)C.N=C=O.N=C=O
InChIInChI=1S/C9H20.2CHNO/c1-5-6-7-8-9(2,3)4;2*2-1-3/h5-8H2,1-4H3;2*2H
InChIKeyJTDWCIXOEPQECG-UHFFFAOYSA-N
XLogP3.41
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptane;isocyanic acid?
The IUPAC name of 2,2-dimethylheptane;isocyanic acid (CID 87058865) is 2,2-dimethylheptane;isocyanic acid.
What is the SMILES notation for 2,2-dimethylheptane;isocyanic acid?
The canonical SMILES for 2,2-dimethylheptane;isocyanic acid is CCCCCC(C)(C)C.N=C=O.N=C=O.
What is the InChIKey of 2,2-dimethylheptane;isocyanic acid?
The InChIKey is JTDWCIXOEPQECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20.2CHNO/c1-5-6-7-8-9(2,3)4;2*2-1-3/h5-8H2,1-4H3;2*2H.
What are the key properties of 2,2-dimethylheptane;isocyanic acid?
2,2-dimethylheptane;isocyanic acid has a molecular weight of 214.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylheptane;isocyanic acid is sourced from PubChem (CID 87058865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).