(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C21H17ClN2O4 — CID 27522072

IUPAC(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1
InChIInChI=1S/C21H17ClN2O4/c22-17-7-2-1-6-15(17)13-9-18-21(19(25)10-13)16(11-20(26)23-18)12-4-3-5-14(8-12)24(27)28/h1-8,13,16H,9-11H2,(H,23,26)/t13-,16+/m1/s1
InChIKeyKHHUOSGSCCMGJA-CJNGLKHVSA-N
MW396.83 g/mol
LogP4.25
Rot. Bonds3

About (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 27522072) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID27522072
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1
InChIInChI=1S/C21H17ClN2O4/c22-17-7-2-1-6-15(17)13-9-18-21(19(25)10-13)16(11-20(26)23-18)12-4-3-5-14(8-12)24(27)28/h1-8,13,16H,9-11H2,(H,23,26)/t13-,16+/m1/s1
InChIKeyKHHUOSGSCCMGJA-CJNGLKHVSA-N
XLogP4.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.25
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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Related Compounds

(4R,7S)-7-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27521656
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 27525781
4-(4-nitrophenyl)-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17063422
7-(2-chlorophenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060657
7-(2-chlorophenyl)-4-(2-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060707
(4S,7R)-7-(2-chlorophenyl)-4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645102
4-(2-chlorophenyl)-7-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062026
(4S,7S)-7-(2-chlorophenyl)-4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645080
6-(2-chloro-5-nitrophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2884999
(4R,7R)-7-(2-chlorophenyl)-4-(2,3-dimethoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 40645131
7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17064400
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 27522072) is (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3Cl)CC2=O)N1.
What is the InChIKey of (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is KHHUOSGSCCMGJA-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c22-17-7-2-1-6-15(17)13-9-18-21(19(25)10-13)16(11-20(26)23-18)12-4-3-5-14(8-12)24(27)28/h1-8,13,16H,9-11H2,(H,23,26)/t13-,16+/m1/s1.
What are the key properties of (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
(4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 396.83 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R)-7-(2-chlorophenyl)-4-(3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 27522072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).