(2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C20H16N2O4 — CID 9139192

IUPAC(2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C20H16N2O4/c23-20(26-12-13-6-1-4-11-18(13)22(24)25)19-14-7-2-3-9-16(14)21-17-10-5-8-15(17)19/h1-4,6-7,9,11H,5,8,10,12H2
InChIKeyQPTCCTHBZBBVPH-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.99
Rot. Bonds4

About (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

(2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 9139192) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID9139192
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1c2c(nc3ccccc13)CCC2
InChIInChI=1S/C20H16N2O4/c23-20(26-12-13-6-1-4-11-18(13)22(24)25)19-14-7-2-3-9-16(14)21-17-10-5-8-15(17)19/h1-4,6-7,9,11H,5,8,10,12H2
InChIKeyQPTCCTHBZBBVPH-UHFFFAOYSA-N
XLogP3.99
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(2-fluorophenyl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7277092
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440210
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139184
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4220642
(4-methoxyphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16578464
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 135734795
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2585220
[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 19057242
(2-phenyl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23851285
2-phenoxyethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2652516
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232
(5-methyl-1,2-oxazol-3-yl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8943905

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 9139192) is (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is O=C(OCc1ccccc1[N+](=O)[O-])c1c2c(nc3ccccc13)CCC2.
What is the InChIKey of (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is QPTCCTHBZBBVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-20(26-12-13-6-1-4-11-18(13)22(24)25)19-14-7-2-3-9-16(14)21-17-10-5-8-15(17)19/h1-4,6-7,9,11H,5,8,10,12H2.
What are the key properties of (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
(2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 9139192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).