4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid

C23H18N2O4 — CID 7381746

IUPAC4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3c4ccccc4C[C@@H]32)cc1
InChIInChI=1S/C23H18N2O4/c26-23(27)14-7-5-13(6-8-14)22-19-11-15-3-1-2-4-17(15)21(19)18-12-16(25(28)29)9-10-20(18)24-22/h1-10,12,19,21-22,24H,11H2,(H,26,27)/t19-,21+,22-/m0/s1
InChIKeyJRYACCVUEMOIIT-NNWRFLSQSA-N
MW386.41 g/mol
LogP4.76
Rot. Bonds3

About 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid

4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid (PubChem CID 7381746) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
PubChem CID7381746
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3c4ccccc4C[C@@H]32)cc1
InChIInChI=1S/C23H18N2O4/c26-23(27)14-7-5-13(6-8-14)22-19-11-15-3-1-2-4-17(15)21(19)18-12-16(25(28)29)9-10-20(18)24-22/h1-10,12,19,21-22,24H,11H2,(H,26,27)/t19-,21+,22-/m0/s1
InChIKeyJRYACCVUEMOIIT-NNWRFLSQSA-N
XLogP4.76
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
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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Related Compounds

methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
CID 7479287
(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002683
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109
(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126343638
(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126004349
(6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126004937
(6S,6aS,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 11906521
(6R,6aR,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479270
(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002385
4-[(3aS,4R,9bS)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11904057
(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 1289666
(6R,6aR,11bS)-6-(2-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001125

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid (CID 7381746) is 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid is O=C(O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3c4ccccc4C[C@@H]32)cc1.
What is the InChIKey of 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid?
The InChIKey is JRYACCVUEMOIIT-NNWRFLSQSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-23(27)14-7-5-13(6-8-14)22-19-11-15-3-1-2-4-17(15)21(19)18-12-16(25(28)29)9-10-20(18)24-22/h1-10,12,19,21-22,24H,11H2,(H,26,27)/t19-,21+,22-/m0/s1.
What are the key properties of 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid?
4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid has a molecular weight of 386.41 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid is sourced from PubChem (CID 7381746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).