isocyanic acid;methane;3-methylpentane

C13H36N2O2 — CID 174793892

IUPACisocyanic acid;methane;3-methylpentane
SMILESC.C.C.C.C.CCC(C)CC.N=C=O.N=C=O
InChIInChI=1S/C6H14.2CHNO.5CH4/c1-4-6(3)5-2;2*2-1-3;;;;;/h6H,4-5H2,1-3H3;2*2H;5*1H4
InChIKeyJWKHYFNAVXDDOI-UHFFFAOYSA-N
MW252.44 g/mol
LogP5.42
Rot. Bonds2

About isocyanic acid;methane;3-methylpentane

isocyanic acid;methane;3-methylpentane (PubChem CID 174793892) has the molecular formula C13H36N2O2 and a molecular weight of 252.44 g/mol. Its IUPAC name is isocyanic acid;methane;3-methylpentane.

Molecular Properties

Compound Nameisocyanic acid;methane;3-methylpentane
PubChem CID174793892
Molecular FormulaC13H36N2O2
Molecular Weight252.44 g/mol
Exact Mass252.28
IUPAC Nameisocyanic acid;methane;3-methylpentane
SMILESC.C.C.C.C.CCC(C)CC.N=C=O.N=C=O
InChIInChI=1S/C6H14.2CHNO.5CH4/c1-4-6(3)5-2;2*2-1-3;;;;;/h6H,4-5H2,1-3H3;2*2H;5*1H4
InChIKeyJWKHYFNAVXDDOI-UHFFFAOYSA-N
XLogP5.42
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.44
LogP ≤ 55.42
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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Related Compounds

methane;3-methylpentane
CID 157218592
methane;3-methylpentane
CID 153359275
1,5-dideuterio-3-methylpentane;isocyanic acid
CID 175806677
isocyanic acid;methane;propane
CID 174983987
3-methylpentane;propane
CID 123266773
3-methylpentane;hydrate
CID 144914279
ethane;3-methylpentane
CID 91147782
ethane;ethene;methane;3-methylpentane;propane
CID 144518187
carbonic acid;3-methylpentane
CID 173481374
2,8-dimethyl-4,6-bis(2-methylpropyl)nonane;isocyanic acid
CID 88746453
isocyanic acid;propan-2-ylsilane
CID 173368662
butane;ethane;isocyanic acid
CID 175178457

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;methane;3-methylpentane?
The IUPAC name of isocyanic acid;methane;3-methylpentane (CID 174793892) is isocyanic acid;methane;3-methylpentane.
What is the SMILES notation for isocyanic acid;methane;3-methylpentane?
The canonical SMILES for isocyanic acid;methane;3-methylpentane is C.C.C.C.C.CCC(C)CC.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methane;3-methylpentane?
The InChIKey is JWKHYFNAVXDDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.2CHNO.5CH4/c1-4-6(3)5-2;2*2-1-3;;;;;/h6H,4-5H2,1-3H3;2*2H;5*1H4.
What are the key properties of isocyanic acid;methane;3-methylpentane?
isocyanic acid;methane;3-methylpentane has a molecular weight of 252.44 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methane;3-methylpentane is sourced from PubChem (CID 174793892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).