methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate

C15H20N2O4 — CID 115671751

IUPACmethyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-10-3-8-13(14(9-10)17(19)20)16-12-6-4-11(5-7-12)15(18)21-2/h3,8-9,11-12,16H,4-7H2,1-2H3
InChIKeyVWRWAAQYEGXTTF-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.05
Rot. Bonds4

About methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate

methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate (PubChem CID 115671751) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
PubChem CID115671751
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namemethyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-10-3-8-13(14(9-10)17(19)20)16-12-6-4-11(5-7-12)15(18)21-2/h3,8-9,11-12,16H,4-7H2,1-2H3
InChIKeyVWRWAAQYEGXTTF-UHFFFAOYSA-N
XLogP3.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
[4-(4-methyl-2-nitroanilino)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133389526
methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852
cyclopentyl N-(4-methyl-2-nitrophenyl)carbamate
CID 4548221
N-(4-methyl-2-nitrophenyl)thian-3-amine
CID 55129449
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate
CID 115633971
1-(3,5-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133357093

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate (CID 115671751) is methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ccc(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate?
The InChIKey is VWRWAAQYEGXTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-3-8-13(14(9-10)17(19)20)16-12-6-4-11(5-7-12)15(18)21-2/h3,8-9,11-12,16H,4-7H2,1-2H3.
What are the key properties of methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate?
methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 115671751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).