pentyl N-(oxomethylidene)carbamate

C7H11NO3 — CID 87897935

IUPACpentyl N-(oxomethylidene)carbamate
SMILESCCCCCOC(=O)N=C=O
InChIInChI=1S/C7H11NO3/c1-2-3-4-5-11-7(10)8-6-9/h2-5H2,1H3
InChIKeyOXNMOPIEPHXQDS-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.65
Rot. Bonds4

About pentyl N-(oxomethylidene)carbamate

pentyl N-(oxomethylidene)carbamate (PubChem CID 87897935) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is pentyl N-(oxomethylidene)carbamate.

Molecular Properties

Compound Namepentyl N-(oxomethylidene)carbamate
PubChem CID87897935
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namepentyl N-(oxomethylidene)carbamate
SMILESCCCCCOC(=O)N=C=O
InChIInChI=1S/C7H11NO3/c1-2-3-4-5-11-7(10)8-6-9/h2-5H2,1H3
InChIKeyOXNMOPIEPHXQDS-UHFFFAOYSA-N
XLogP1.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of pentyl N-(oxomethylidene)carbamate?
The IUPAC name of pentyl N-(oxomethylidene)carbamate (CID 87897935) is pentyl N-(oxomethylidene)carbamate.
What is the SMILES notation for pentyl N-(oxomethylidene)carbamate?
The canonical SMILES for pentyl N-(oxomethylidene)carbamate is CCCCCOC(=O)N=C=O.
What is the InChIKey of pentyl N-(oxomethylidene)carbamate?
The InChIKey is OXNMOPIEPHXQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-3-4-5-11-7(10)8-6-9/h2-5H2,1H3.
What are the key properties of pentyl N-(oxomethylidene)carbamate?
pentyl N-(oxomethylidene)carbamate has a molecular weight of 157.17 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-(oxomethylidene)carbamate is sourced from PubChem (CID 87897935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).