cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C23H26N2O5 — CID 4208556

IUPACcyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccccc2[N+](=O)[O-])C1C(=O)OC1CCCCC1
InChIInChI=1S/C23H26N2O5/c1-14-20(23(27)30-15-8-3-2-4-9-15)21(16-10-5-6-12-18(16)25(28)29)22-17(24-14)11-7-13-19(22)26/h5-6,10,12,15,20-21,24H,1-4,7-9,11,13H2
InChIKeyKCZCTGXCQNSRQE-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.29
Rot. Bonds4

About cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 4208556) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID4208556
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namecyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccccc2[N+](=O)[O-])C1C(=O)OC1CCCCC1
InChIInChI=1S/C23H26N2O5/c1-14-20(23(27)30-15-8-3-2-4-9-15)21(16-10-5-6-12-18(16)25(28)29)22-17(24-14)11-7-13-19(22)26/h5-6,10,12,15,20-21,24H,1-4,7-9,11,13H2
InChIKeyKCZCTGXCQNSRQE-UHFFFAOYSA-N
XLogP4.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5069490
cyclohexyl 4-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5082562
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
cyclohexyl 4-(2,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3487949
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3314774
methyl 2-methylidene-5-oxo-4-pyridin-2-yl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5046526
cyclohexyl (4R)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6961476
cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412704
cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412596
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4748522
cyclohexyl (4R)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6964572

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 4208556) is cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2ccccc2[N+](=O)[O-])C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is KCZCTGXCQNSRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14-20(23(27)30-15-8-3-2-4-9-15)21(16-10-5-6-12-18(16)25(28)29)22-17(24-14)11-7-13-19(22)26/h5-6,10,12,15,20-21,24H,1-4,7-9,11,13H2.
What are the key properties of cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-methylidene-4-(2-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 4208556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).