methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

C18H24N2O6 — CID 177397323

IUPACmethyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(/C(=N/O)c2ccc(OC)c([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C18H24N2O6/c1-17(2)12(8-9-18(17,3)16(21)26-5)15(19-22)11-6-7-14(25-4)13(10-11)20(23)24/h6-7,10,12,22H,8-9H2,1-5H3/b19-15+
InChIKeyBMEXKFVASGABGM-XDJHFCHBSA-N
MW364.40 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate

methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (PubChem CID 177397323) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
PubChem CID177397323
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namemethyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)CCC(/C(=N/O)c2ccc(OC)c([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C18H24N2O6/c1-17(2)12(8-9-18(17,3)16(21)26-5)15(19-22)11-6-7-14(25-4)13(10-11)20(23)24/h6-7,10,12,22H,8-9H2,1-5H3/b19-15+
InChIKeyBMEXKFVASGABGM-XDJHFCHBSA-N
XLogP3.40
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-N-(3-methylazepin-3-yl)-3-nitrobenzamide
CID 143211076
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
N-(4-chlorocyclohexyl)-4-methoxy-3-nitrobenzamide
CID 114297314
(1S,6R,7R)-N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98068940
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7353856
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 159144289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate (CID 177397323) is methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is COC(=O)C1(C)CCC(/C(=N/O)c2ccc(OC)c([N+](=O)[O-])c2)C1(C)C.
What is the InChIKey of methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
The InChIKey is BMEXKFVASGABGM-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-17(2)12(8-9-18(17,3)16(21)26-5)15(19-22)11-6-7-14(25-4)13(10-11)20(23)24/h6-7,10,12,22H,8-9H2,1-5H3/b19-15+.
What are the key properties of methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate?
methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-N-hydroxy-C-(4-methoxy-3-nitrophenyl)carbonimidoyl]-1,2,2-trimethylcyclopentane-1-carboxylate is sourced from PubChem (CID 177397323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).