heptane;isocyanic acid

C9H18N2O2 — CID 87075966

IUPACheptane;isocyanic acid
SMILESCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C7H16.2CHNO/c1-3-5-7-6-4-2;2*2-1-3/h3-7H2,1-2H3;2*2H
InChIKeySTBLQDMGPBQTMI-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.78
Rot. Bonds4

About heptane;isocyanic acid

heptane;isocyanic acid (PubChem CID 87075966) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is heptane;isocyanic acid.

Molecular Properties

Compound Nameheptane;isocyanic acid
PubChem CID87075966
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nameheptane;isocyanic acid
SMILESCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C7H16.2CHNO/c1-3-5-7-6-4-2;2*2-1-3/h3-7H2,1-2H3;2*2H
InChIKeySTBLQDMGPBQTMI-UHFFFAOYSA-N
XLogP2.78
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.78
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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Related Compounds

hexadecane;isocyanic acid
CID 159966047
icosane;isocyanic acid
CID 87494642
cyclohexane;isocyanic acid;nonadecane
CID 173074334
octane;oxotin;hydrochloride
CID 173066555
butane;ethane;isocyanic acid
CID 175178457
hept-1-ene;isocyanic acid
CID 172719159
1-isocyanatopentane;isocyanic acid
CID 88728305
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782

Frequently Asked Questions

What is the IUPAC name of heptane;isocyanic acid?
The IUPAC name of heptane;isocyanic acid (CID 87075966) is heptane;isocyanic acid.
What is the SMILES notation for heptane;isocyanic acid?
The canonical SMILES for heptane;isocyanic acid is CCCCCCC.N=C=O.N=C=O.
What is the InChIKey of heptane;isocyanic acid?
The InChIKey is STBLQDMGPBQTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.2CHNO/c1-3-5-7-6-4-2;2*2-1-3/h3-7H2,1-2H3;2*2H.
What are the key properties of heptane;isocyanic acid?
heptane;isocyanic acid has a molecular weight of 186.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;isocyanic acid is sourced from PubChem (CID 87075966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).