(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H19NO6 — CID 142660005

IUPAC(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C2(C)CCC2C1=O
InChIInChI=1S/C18H19NO6/c1-10(20)14-15(18(2)8-7-13(18)16(14)21)17(22)25-9-11-3-5-12(6-4-11)19(23)24/h3-6,10,13,20H,7-9H2,1-2H3
InChIKeyIGGBKXMQBAQLOH-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.31
Rot. Bonds5

About (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 142660005) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID142660005
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C2(C)CCC2C1=O
InChIInChI=1S/C18H19NO6/c1-10(20)14-15(18(2)8-7-13(18)16(14)21)17(22)25-9-11-3-5-12(6-4-11)19(23)24/h3-6,10,13,20H,7-9H2,1-2H3
InChIKeyIGGBKXMQBAQLOH-UHFFFAOYSA-N
XLogP2.31
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.31
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 (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 70552714
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14394982
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 142660005) is (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C2(C)CCC2C1=O.
What is the InChIKey of (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IGGBKXMQBAQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-10(20)14-15(18(2)8-7-13(18)16(14)21)17(22)25-9-11-3-5-12(6-4-11)19(23)24/h3-6,10,13,20H,7-9H2,1-2H3.
What are the key properties of (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 142660005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).