3-pyridin-3-ylpropyl carbamate

C9H12N2O2 — CID 13433121

IUPAC3-pyridin-3-ylpropyl carbamate
SMILESNC(=O)OCCCc1cccnc1
InChIInChI=1S/C9H12N2O2/c10-9(12)13-6-2-4-8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H2,10,12)
InChIKeyNFNHYWCKZGOWFQ-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.11
Rot. Bonds4

About 3-pyridin-3-ylpropyl carbamate

3-pyridin-3-ylpropyl carbamate (PubChem CID 13433121) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl carbamate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl carbamate
PubChem CID13433121
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-pyridin-3-ylpropyl carbamate
SMILESNC(=O)OCCCc1cccnc1
InChIInChI=1S/C9H12N2O2/c10-9(12)13-6-2-4-8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H2,10,12)
InChIKeyNFNHYWCKZGOWFQ-UHFFFAOYSA-N
XLogP1.11
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl carbamate?
The IUPAC name of 3-pyridin-3-ylpropyl carbamate (CID 13433121) is 3-pyridin-3-ylpropyl carbamate.
What is the SMILES notation for 3-pyridin-3-ylpropyl carbamate?
The canonical SMILES for 3-pyridin-3-ylpropyl carbamate is NC(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl carbamate?
The InChIKey is NFNHYWCKZGOWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-9(12)13-6-2-4-8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H2,10,12).
What are the key properties of 3-pyridin-3-ylpropyl carbamate?
3-pyridin-3-ylpropyl carbamate has a molecular weight of 180.21 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl carbamate is sourced from PubChem (CID 13433121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).