methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate

C17H22N2O7 — CID 155437834

IUPACmethyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2cc(OC)c([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C17H22N2O7/c1-24-14-9-13(19(22)23)15(25-2)8-12(14)18-16(20)10-4-6-11(7-5-10)17(21)26-3/h8-11H,4-7H2,1-3H3,(H,18,20)
InChIKeyKAFBYIOHDRSVJY-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.53
Rot. Bonds6

About methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate

methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate (PubChem CID 155437834) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
PubChem CID155437834
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Namemethyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)Nc2cc(OC)c([N+](=O)[O-])cc2OC)CC1
InChIInChI=1S/C17H22N2O7/c1-24-14-9-13(19(22)23)15(25-2)8-12(14)18-16(20)10-4-6-11(7-5-10)17(21)26-3/h8-11H,4-7H2,1-3H3,(H,18,20)
InChIKeyKAFBYIOHDRSVJY-UHFFFAOYSA-N
XLogP2.53
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-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

N-(2,5-dimethoxy-4-nitrophenyl)cyclopropanecarboxamide
CID 18524507
N-(2-methoxy-4,5-dimethylphenyl)cyclopropanecarboxamide
CID 110776819
N-(2-methoxy-5-nitrophenyl)cyclohexanecarboxamide
CID 798555
methyl 4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]cyclohexane-1-carboxylate
CID 70856081
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
ethyl 1-[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931511
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
N-(2-methoxy-5-nitrophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152327

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate (CID 155437834) is methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)Nc2cc(OC)c([N+](=O)[O-])cc2OC)CC1.
What is the InChIKey of methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is KAFBYIOHDRSVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-24-14-9-13(19(22)23)15(25-2)8-12(14)18-16(20)10-4-6-11(7-5-10)17(21)26-3/h8-11H,4-7H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,5-dimethoxy-4-nitrophenyl)carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155437834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).