3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene

C12H11NO3 — CID 14316942

IUPAC3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
SMILESCOC1=C([N+](=O)[O-])C2=CC=CC=C(C=C1)C2
InChIInChI=1S/C12H11NO3/c1-16-11-7-6-9-4-2-3-5-10(8-9)12(11)13(14)15/h2-7H,8H2,1H3
InChIKeyXFDZZSMRAPJPAL-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.50
Rot. Bonds2

About 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene

3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene (PubChem CID 14316942) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene.

Molecular Properties

Compound Name3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
PubChem CID14316942
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene
SMILESCOC1=C([N+](=O)[O-])C2=CC=CC=C(C=C1)C2
InChIInChI=1S/C12H11NO3/c1-16-11-7-6-9-4-2-3-5-10(8-9)12(11)13(14)15/h2-7H,8H2,1H3
InChIKeyXFDZZSMRAPJPAL-UHFFFAOYSA-N
XLogP2.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene with MolForge

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

Launch Full Analysis

Related Compounds

5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
CID 71364933
azane;bicyclo[2.2.1]hepta-1,3,5-triene;1,2-dinitrobenzene
CID 174444748
5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
1-(1-amino-4-methoxy-5-nitrocyclohexa-2,4-dien-1-yl)ethanone;iron
CID 174898007
1-methyl-5-nitrocyclohepta-1,3,5-triene
CID 142233466
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
2-methoxy-5-methyl-3-nitro-4H-azepine
CID 145081748
2-methoxy-4-nitrobenzenethiol
CID 22148741
3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene
CID 166866150
3-methoxy-6-nitro-1H-indene
CID 159861665
6-methoxy-2-(4-nitrocyclohepta-1,3,5-trien-1-yl)-1,3-benzothiazole
CID 143429124
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene?
The IUPAC name of 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene (CID 14316942) is 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene.
What is the SMILES notation for 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene?
The canonical SMILES for 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene is COC1=C([N+](=O)[O-])C2=CC=CC=C(C=C1)C2.
What is the InChIKey of 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene?
The InChIKey is XFDZZSMRAPJPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-16-11-7-6-9-4-2-3-5-10(8-9)12(11)13(14)15/h2-7H,8H2,1H3.
What are the key properties of 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene?
3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene has a molecular weight of 217.22 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitrobicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 14316942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).