1-isocyanatopentane;isocyanic acid

C7H12N2O2 — CID 88728305

IUPAC1-isocyanatopentane;isocyanic acid
SMILESCCCCCN=C=O.N=C=O
InChIInChI=1S/C6H11NO.CHNO/c1-2-3-4-5-7-6-8;2-1-3/h2-5H2,1H3;2H
InChIKeyABXWUYQNDORERU-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.41
Rot. Bonds4

About 1-isocyanatopentane;isocyanic acid

1-isocyanatopentane;isocyanic acid (PubChem CID 88728305) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 1-isocyanatopentane;isocyanic acid.

Molecular Properties

Compound Name1-isocyanatopentane;isocyanic acid
PubChem CID88728305
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name1-isocyanatopentane;isocyanic acid
SMILESCCCCCN=C=O.N=C=O
InChIInChI=1S/C6H11NO.CHNO/c1-2-3-4-5-7-6-8;2-1-3/h2-5H2,1H3;2H
InChIKeyABXWUYQNDORERU-UHFFFAOYSA-N
XLogP1.41
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

1-isocyanatodotriacontane
CID 87857577
1,3-diisocyanatopropane;isocyanic acid
CID 174386092
1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
CID 174486746
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
icosane;isocyanic acid
CID 87494642
hexadecane;isocyanic acid
CID 159966047
heptane;isocyanic acid
CID 87075966
1,15-diisocyanatopentadecane
CID 14454785
2-isocyanatoethanol;isocyanic acid
CID 146464763
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
3-hexyl-5,6-bis(8-isocyanatooctyl)-4-octylcyclohexene
CID 59381449

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatopentane;isocyanic acid?
The IUPAC name of 1-isocyanatopentane;isocyanic acid (CID 88728305) is 1-isocyanatopentane;isocyanic acid.
What is the SMILES notation for 1-isocyanatopentane;isocyanic acid?
The canonical SMILES for 1-isocyanatopentane;isocyanic acid is CCCCCN=C=O.N=C=O.
What is the InChIKey of 1-isocyanatopentane;isocyanic acid?
The InChIKey is ABXWUYQNDORERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.CHNO/c1-2-3-4-5-7-6-8;2-1-3/h2-5H2,1H3;2H.
What are the key properties of 1-isocyanatopentane;isocyanic acid?
1-isocyanatopentane;isocyanic acid has a molecular weight of 156.19 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatopentane;isocyanic acid is sourced from PubChem (CID 88728305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).