1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole

C12H14N2O2 — CID 164999226

IUPAC1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole
SMILESCC1=c2c(ccn2C)=CC([N+](=O)[O-])=CCC1
InChIInChI=1S/C12H14N2O2/c1-9-4-3-5-11(14(15)16)8-10-6-7-13(2)12(9)10/h5-8H,3-4H2,1-2H3
InChIKeyHZNVIBQTPJWQPF-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.93
Rot. Bonds1

About 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole

1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole (PubChem CID 164999226) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole.

Molecular Properties

Compound Name1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole
PubChem CID164999226
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole
SMILESCC1=c2c(ccn2C)=CC([N+](=O)[O-])=CCC1
InChIInChI=1S/C12H14N2O2/c1-9-4-3-5-11(14(15)16)8-10-6-7-13(2)12(9)10/h5-8H,3-4H2,1-2H3
InChIKeyHZNVIBQTPJWQPF-UHFFFAOYSA-N
XLogP0.93
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.93
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 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole 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 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole?
The IUPAC name of 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole (CID 164999226) is 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole.
What is the SMILES notation for 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole?
The canonical SMILES for 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole is CC1=c2c(ccn2C)=CC([N+](=O)[O-])=CCC1.
What is the InChIKey of 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole?
The InChIKey is HZNVIBQTPJWQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-4-3-5-11(14(15)16)8-10-6-7-13(2)12(9)10/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole?
1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole has a molecular weight of 218.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-5-nitro-7,8-dihydrocycloocta[b]pyrrole is sourced from PubChem (CID 164999226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).