2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone

C20H20N2O3 — CID 158801310

IUPAC2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone
SMILESO=C(CC1CCC(=Cc2cccc([N+](=O)[O-])c2)CC1)c1cccnc1
InChIInChI=1S/C20H20N2O3/c23-20(18-4-2-10-21-14-18)13-16-8-6-15(7-9-16)11-17-3-1-5-19(12-17)22(24)25/h1-5,10-12,14,16H,6-9,13H2/b15-11-
InChIKeyCYMJVSAHCQCLIG-PTNGSMBKSA-N
MW336.39 g/mol
LogP4.84
Rot. Bonds5

About 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone

2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone (PubChem CID 158801310) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone
PubChem CID158801310
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone
SMILESO=C(CC1CCC(=Cc2cccc([N+](=O)[O-])c2)CC1)c1cccnc1
InChIInChI=1S/C20H20N2O3/c23-20(18-4-2-10-21-14-18)13-16-8-6-15(7-9-16)11-17-3-1-5-19(12-17)22(24)25/h1-5,10-12,14,16H,6-9,13H2/b15-11-
InChIKeyCYMJVSAHCQCLIG-PTNGSMBKSA-N
XLogP4.84
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
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

2-[(2Z)-2-[(3-nitrophenyl)methylidene]cyclopentyl]-1-phenylethanone
CID 24938484
2-cycloheptyl-1-pyridin-3-ylethanone
CID 114963158
(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21160233
N-[4-[(3-aminophenyl)methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463574
N-[3-(3-nitrophenyl)prop-2-enylideneamino]pyridine-3-carboxamide
CID 4616774
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288
2-(4-ethylpiperidin-2-yl)-1-(3-nitrophenyl)ethanone
CID 114425770
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
benzoic acid;3-nitrobenzaldehyde
CID 174639246
5-[(E)-2-(3-nitrophenyl)ethenyl]-N-pyridin-3-ylpyrimidin-2-amine
CID 58901791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone?
The IUPAC name of 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone (CID 158801310) is 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone.
What is the SMILES notation for 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone?
The canonical SMILES for 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone is O=C(CC1CCC(=Cc2cccc([N+](=O)[O-])c2)CC1)c1cccnc1.
What is the InChIKey of 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone?
The InChIKey is CYMJVSAHCQCLIG-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-20(18-4-2-10-21-14-18)13-16-8-6-15(7-9-16)11-17-3-1-5-19(12-17)22(24)25/h1-5,10-12,14,16H,6-9,13H2/b15-11-.
What are the key properties of 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone?
2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone has a molecular weight of 336.39 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitrophenyl)methylidene]cyclohexyl]-1-pyridin-3-ylethanone is sourced from PubChem (CID 158801310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).