1-isocyanato-2-(isocyanatomethyl)pentane

C8H12N2O2 — CID 89070001

IUPAC1-isocyanato-2-(isocyanatomethyl)pentane
SMILESCCCC(CN=C=O)CN=C=O
InChIInChI=1S/C8H12N2O2/c1-2-3-8(4-9-6-11)5-10-7-12/h8H,2-5H2,1H3
InChIKeyFOAQAAFKQNJTKV-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.07
Rot. Bonds6

About 1-isocyanato-2-(isocyanatomethyl)pentane

1-isocyanato-2-(isocyanatomethyl)pentane (PubChem CID 89070001) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-isocyanato-2-(isocyanatomethyl)pentane.

Molecular Properties

Compound Name1-isocyanato-2-(isocyanatomethyl)pentane
PubChem CID89070001
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-isocyanato-2-(isocyanatomethyl)pentane
SMILESCCCC(CN=C=O)CN=C=O
InChIInChI=1S/C8H12N2O2/c1-2-3-8(4-9-6-11)5-10-7-12/h8H,2-5H2,1H3
InChIKeyFOAQAAFKQNJTKV-UHFFFAOYSA-N
XLogP1.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.07
H-Bond Donors ≤ 50
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-2-(isocyanatomethyl)heptane
CID 159176194
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
4-(isocyanatomethyl)octane;isocyanic acid
CID 172743047
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
1-isocyanatobutan-2-ol
CID 20685313
3-ethyl-1,5-diisocyanatopentane
CID 18990756
1,1-bis(isocyanatosulfanyl)butane
CID 141415340
4-isocyanatoheptane
CID 22102269
1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene
CID 57300990
2-chloro-1-isocyanato-3-methylbutane
CID 57195138
2-methyl-5-propyloctan-3-one
CID 130340917

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(isocyanatomethyl)pentane?
The IUPAC name of 1-isocyanato-2-(isocyanatomethyl)pentane (CID 89070001) is 1-isocyanato-2-(isocyanatomethyl)pentane.
What is the SMILES notation for 1-isocyanato-2-(isocyanatomethyl)pentane?
The canonical SMILES for 1-isocyanato-2-(isocyanatomethyl)pentane is CCCC(CN=C=O)CN=C=O.
What is the InChIKey of 1-isocyanato-2-(isocyanatomethyl)pentane?
The InChIKey is FOAQAAFKQNJTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-8(4-9-6-11)5-10-7-12/h8H,2-5H2,1H3.
What are the key properties of 1-isocyanato-2-(isocyanatomethyl)pentane?
1-isocyanato-2-(isocyanatomethyl)pentane has a molecular weight of 168.20 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(isocyanatomethyl)pentane is sourced from PubChem (CID 89070001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).