(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

C22H16Cl2N2O2 — CID 126002385

IUPAC(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1c(Cl)cccc1Cl)N2
InChIInChI=1S/C22H16Cl2N2O2/c23-17-6-3-7-18(24)21(17)22-16-10-12-4-1-2-5-14(12)20(16)15-11-13(26(27)28)8-9-19(15)25-22/h1-9,11,16,20,22,25H,10H2/t16-,20+,22+/m1/s1
InChIKeyNFQIUEXHDOSLEQ-BUVFEPMLSA-N
MW411.29 g/mol
LogP6.37
Rot. Bonds2

About (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (PubChem CID 126002385) has the molecular formula C22H16Cl2N2O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.

Molecular Properties

Compound Name(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
PubChem CID126002385
Molecular FormulaC22H16Cl2N2O2
Molecular Weight411.29 g/mol
Exact Mass410.06
IUPAC Name(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1c(Cl)cccc1Cl)N2
InChIInChI=1S/C22H16Cl2N2O2/c23-17-6-3-7-18(24)21(17)22-16-10-12-4-1-2-5-14(12)20(16)15-11-13(26(27)28)8-9-19(15)25-22/h1-9,11,16,20,22,25H,10H2/t16-,20+,22+/m1/s1
InChIKeyNFQIUEXHDOSLEQ-BUVFEPMLSA-N
XLogP6.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 56.37
H-Bond Donors ≤ 51
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'}

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Related Compounds

(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
(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002683
(6R,6aR,11bS)-6-(2,3-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479330
4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
CID 7381746
methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
CID 7479287
(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
(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126343638
(1S,2S,10S,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900725
(1S,2S,10R,11S,12R)-10-(2-chlorophenyl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 11900726
(6R,6aR,11bS)-6-(2,4-dichlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126001289

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
The IUPAC name of (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (CID 126002385) is (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.
What is the SMILES notation for (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
The canonical SMILES for (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is O=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1c(Cl)cccc1Cl)N2.
What is the InChIKey of (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
The InChIKey is NFQIUEXHDOSLEQ-BUVFEPMLSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2/c23-17-6-3-7-18(24)21(17)22-16-10-12-4-1-2-5-14(12)20(16)15-11-13(26(27)28)8-9-19(15)25-22/h1-9,11,16,20,22,25H,10H2/t16-,20+,22+/m1/s1.
What are the key properties of (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline has a molecular weight of 411.29 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is sourced from PubChem (CID 126002385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).