4-(isocyanatomethyl)octane;isocyanic acid

C11H20N2O2 — CID 172743047

IUPAC4-(isocyanatomethyl)octane;isocyanic acid
SMILESCCCCC(CCC)CN=C=O.N=C=O
InChIInChI=1S/C10H19NO.CHNO/c1-3-5-7-10(6-4-2)8-11-9-12;2-1-3/h10H,3-8H2,1-2H3;2H
InChIKeyJIUWVYORUKHHRW-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.83
Rot. Bonds7

About 4-(isocyanatomethyl)octane;isocyanic acid

4-(isocyanatomethyl)octane;isocyanic acid (PubChem CID 172743047) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(isocyanatomethyl)octane;isocyanic acid.

Molecular Properties

Compound Name4-(isocyanatomethyl)octane;isocyanic acid
PubChem CID172743047
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name4-(isocyanatomethyl)octane;isocyanic acid
SMILESCCCCC(CCC)CN=C=O.N=C=O
InChIInChI=1S/C10H19NO.CHNO/c1-3-5-7-10(6-4-2)8-11-9-12;2-1-3/h10H,3-8H2,1-2H3;2H
InChIKeyJIUWVYORUKHHRW-UHFFFAOYSA-N
XLogP2.83
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
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

1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
1-isocyanatopentane;isocyanic acid
CID 88728305
6-butyl-4,8-dipropylundecane
CID 158410657
5,9-dibutyl-13-propylheptadecane
CID 58862392
methane;4-propyloctane
CID 160687994
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
N,N,N',N'-tetrakis-decyl-4-[(iminomethylideneamino)methyl]heptane-1,7-diamine
CID 159583515
1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane
CID 173127565
(3R)-3-(isothiocyanatomethyl)heptane
CID 7131100

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)octane;isocyanic acid?
The IUPAC name of 4-(isocyanatomethyl)octane;isocyanic acid (CID 172743047) is 4-(isocyanatomethyl)octane;isocyanic acid.
What is the SMILES notation for 4-(isocyanatomethyl)octane;isocyanic acid?
The canonical SMILES for 4-(isocyanatomethyl)octane;isocyanic acid is CCCCC(CCC)CN=C=O.N=C=O.
What is the InChIKey of 4-(isocyanatomethyl)octane;isocyanic acid?
The InChIKey is JIUWVYORUKHHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.CHNO/c1-3-5-7-10(6-4-2)8-11-9-12;2-1-3/h10H,3-8H2,1-2H3;2H.
What are the key properties of 4-(isocyanatomethyl)octane;isocyanic acid?
4-(isocyanatomethyl)octane;isocyanic acid has a molecular weight of 212.29 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)octane;isocyanic acid is sourced from PubChem (CID 172743047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).