4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine

C19H21N3O2 — CID 3114090

IUPAC4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine
SMILES[H]/N=c1/c2c(n(Cc3ccc([N+](=O)[O-])cc3)c3c1CCC3)CCCC2
InChIInChI=1S/C19H21N3O2/c20-19-15-4-1-2-6-17(15)21(18-7-3-5-16(18)19)12-13-8-10-14(11-9-13)22(23)24/h8-11,20H,1-7,12H2/b20-19-
InChIKeyZNPYAFUFANSNSW-VXPUYCOJSA-N
MW323.40 g/mol
LogP3.29
Rot. Bonds3

About 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine

4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine (PubChem CID 3114090) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine
PubChem CID3114090
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine
SMILES[H]/N=c1/c2c(n(Cc3ccc([N+](=O)[O-])cc3)c3c1CCC3)CCCC2
InChIInChI=1S/C19H21N3O2/c20-19-15-4-1-2-6-17(15)21(18-7-3-5-16(18)19)12-13-8-10-14(11-9-13)22(23)24/h8-11,20H,1-7,12H2/b20-19-
InChIKeyZNPYAFUFANSNSW-VXPUYCOJSA-N
XLogP3.29
TPSA71.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine (CID 3114090) is 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine is [H]/N=c1/c2c(n(Cc3ccc([N+](=O)[O-])cc3)c3c1CCC3)CCCC2.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine?
The InChIKey is ZNPYAFUFANSNSW-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-19-15-4-1-2-6-17(15)21(18-7-3-5-16(18)19)12-13-8-10-14(11-9-13)22(23)24/h8-11,20H,1-7,12H2/b20-19-.
What are the key properties of 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine?
4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine has a molecular weight of 323.40 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-9-imine is sourced from PubChem (CID 3114090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).