1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole

C23H24N2O2 — CID 101450310

IUPAC1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccc1)CCCCC2
InChIInChI=1S/C23H24N2O2/c1-17-23(19-12-14-20(15-13-19)25(26)27)21-10-6-3-7-11-22(21)24(17)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3
InChIKeyLHPKFLRHQNJUEN-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.69
Rot. Bonds4

About 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole

1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole (PubChem CID 101450310) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
PubChem CID101450310
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
SMILESCc1c(-c2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccc1)CCCCC2
InChIInChI=1S/C23H24N2O2/c1-17-23(19-12-14-20(15-13-19)25(26)27)21-10-6-3-7-11-22(21)24(17)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3
InChIKeyLHPKFLRHQNJUEN-UHFFFAOYSA-N
XLogP5.69
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.69
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-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[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

Related Compounds

9-benzyl-7-nitro-2,3-dihydro-1H-carbazol-4-one
CID 135017217
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
9-benzyl-3,6-dinitrocarbazole
CID 5059102
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
3-benzyl-8-methyl-2-(4-nitrophenyl)quinazolin-4-one
CID 175460263
4-[(4-nitrophenyl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 19010064
6-methyl-3-[(4-nitrophenyl)methyl]-2-piperidin-1-ylpyrimidin-4-one
CID 30322637
6-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 24730405
1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
CID 45051086
1-benzyl-4-(2-methylnaphthalen-1-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 101473083
1-benzyl-3-(4-nitrophenyl)-2-prop-2-enylindole
CID 134954368
1-[3-benzyl-5-(4-nitrophenyl)triazol-4-yl]piperidine
CID 12745225

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
The IUPAC name of 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole (CID 101450310) is 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole.
What is the SMILES notation for 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
The canonical SMILES for 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole is Cc1c(-c2ccc([N+](=O)[O-])cc2)c2c(n1Cc1ccccc1)CCCCC2.
What is the InChIKey of 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
The InChIKey is LHPKFLRHQNJUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-17-23(19-12-14-20(15-13-19)25(26)27)21-10-6-3-7-11-22(21)24(17)16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15H,3,6-7,10-11,16H2,1H3.
What are the key properties of 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole?
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole has a molecular weight of 360.46 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole is sourced from PubChem (CID 101450310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).