[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate

C12H11ClN6O4 — CID 140657730

IUPAC[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3nc2Cl)C1
InChIInChI=1S/C12H11ClN6O4/c1-14-12(20)23-7-4-18(5-7)11-9(13)16-8-2-6(19(21)22)3-15-10(8)17-11/h2-3,7H,4-5H2,1H3,(H,14,20)
InChIKeyYCUBKPGVHUHECN-UHFFFAOYSA-N
MW338.71 g/mol
LogP1.13
Rot. Bonds3

About [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate

[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate (PubChem CID 140657730) has the molecular formula C12H11ClN6O4 and a molecular weight of 338.71 g/mol. Its IUPAC name is [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate
PubChem CID140657730
Molecular FormulaC12H11ClN6O4
Molecular Weight338.71 g/mol
Exact Mass338.05
IUPAC Name[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3nc2Cl)C1
InChIInChI=1S/C12H11ClN6O4/c1-14-12(20)23-7-4-18(5-7)11-9(13)16-8-2-6(19(21)22)3-15-10(8)17-11/h2-3,7H,4-5H2,1H3,(H,14,20)
InChIKeyYCUBKPGVHUHECN-UHFFFAOYSA-N
XLogP1.13
TPSA123.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate?
The IUPAC name of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate (CID 140657730) is [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate.
What is the SMILES notation for [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate?
The canonical SMILES for [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate is CNC(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3nc2Cl)C1.
What is the InChIKey of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate?
The InChIKey is YCUBKPGVHUHECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O4/c1-14-12(20)23-7-4-18(5-7)11-9(13)16-8-2-6(19(21)22)3-15-10(8)17-11/h2-3,7H,4-5H2,1H3,(H,14,20).
What are the key properties of [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate?
[1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate has a molecular weight of 338.71 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-7-nitropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl] N-methylcarbamate is sourced from PubChem (CID 140657730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).