(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid

C23H18N2O4 — CID 126343638

IUPAC(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C23H18N2O4/c26-23(27)14-9-10-19-17(12-14)21-15-6-2-1-5-13(15)11-18(21)22(24-19)16-7-3-4-8-20(16)25(28)29/h1-10,12,18,21-22,24H,11H2,(H,26,27)/t18-,21+,22+/m1/s1
InChIKeyVUPOFQHXECKPIB-COPCDDAFSA-N
MW386.41 g/mol
LogP4.76
Rot. Bonds3

About (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid

(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid (PubChem CID 126343638) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
PubChem CID126343638
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2
InChIInChI=1S/C23H18N2O4/c26-23(27)14-9-10-19-17(12-14)21-15-6-2-1-5-13(15)11-18(21)22(24-19)16-7-3-4-8-20(16)25(28)29/h1-10,12,18,21-22,24H,11H2,(H,26,27)/t18-,21+,22+/m1/s1
InChIKeyVUPOFQHXECKPIB-COPCDDAFSA-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

(6R,6aR,11bS)-6-(2-fluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001125
4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
CID 7381746
(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001289
(6R,6aS,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001292
(6R,6aR,11bR)-6-(3-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 1289666
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-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479270
(6S,6aS,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 11906521
methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
CID 7479287
6-(4-hydroxy-3-methoxy-5-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10296322
(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002683
(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002385

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The IUPAC name of (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid (CID 126343638) is (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid.
What is the SMILES notation for (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The canonical SMILES for (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2.
What is the InChIKey of (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
The InChIKey is VUPOFQHXECKPIB-COPCDDAFSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-23(27)14-9-10-19-17(12-14)21-15-6-2-1-5-13(15)11-18(21)22(24-19)16-7-3-4-8-20(16)25(28)29/h1-10,12,18,21-22,24H,11H2,(H,26,27)/t18-,21+,22+/m1/s1.
What are the key properties of (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid?
(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic 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 (6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid is sourced from PubChem (CID 126343638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).