isocyanic acid;3,3,5-trimethylheptane

C12H24N2O2 — CID 87161179

IUPACisocyanic acid;3,3,5-trimethylheptane
SMILESCCC(C)CC(C)(C)CC.N=C=O.N=C=O
InChIInChI=1S/C10H22.2CHNO/c1-6-9(3)8-10(4,5)7-2;2*2-1-3/h9H,6-8H2,1-5H3;2*2H
InChIKeyFQNXBZGDRIRNNS-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.66
Rot. Bonds4

About isocyanic acid;3,3,5-trimethylheptane

isocyanic acid;3,3,5-trimethylheptane (PubChem CID 87161179) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is isocyanic acid;3,3,5-trimethylheptane.

Molecular Properties

Compound Nameisocyanic acid;3,3,5-trimethylheptane
PubChem CID87161179
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameisocyanic acid;3,3,5-trimethylheptane
SMILESCCC(C)CC(C)(C)CC.N=C=O.N=C=O
InChIInChI=1S/C10H22.2CHNO/c1-6-9(3)8-10(4,5)7-2;2*2-1-3/h9H,6-8H2,1-5H3;2*2H
InChIKeyFQNXBZGDRIRNNS-UHFFFAOYSA-N
XLogP3.66
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 isocyanic acid;3,3,5-trimethylheptane?
The IUPAC name of isocyanic acid;3,3,5-trimethylheptane (CID 87161179) is isocyanic acid;3,3,5-trimethylheptane.
What is the SMILES notation for isocyanic acid;3,3,5-trimethylheptane?
The canonical SMILES for isocyanic acid;3,3,5-trimethylheptane is CCC(C)CC(C)(C)CC.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;3,3,5-trimethylheptane?
The InChIKey is FQNXBZGDRIRNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22.2CHNO/c1-6-9(3)8-10(4,5)7-2;2*2-1-3/h9H,6-8H2,1-5H3;2*2H.
What are the key properties of isocyanic acid;3,3,5-trimethylheptane?
isocyanic acid;3,3,5-trimethylheptane has a molecular weight of 228.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;3,3,5-trimethylheptane is sourced from PubChem (CID 87161179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).