methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate

C19H23N3O5 — CID 142331175

IUPACmethyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N3O5/c1-11-18(12(2)27-21-11)14-6-9-16(17(10-14)22(24)25)20-15-7-4-13(5-8-15)19(23)26-3/h6,9-10,13,15,20H,4-5,7-8H2,1-3H3
InChIKeyJTJPWICCABJTBE-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.01
Rot. Bonds5

About methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate

methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate (PubChem CID 142331175) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
PubChem CID142331175
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N3O5/c1-11-18(12(2)27-21-11)14-6-9-16(17(10-14)22(24)25)20-15-7-4-13(5-8-15)19(23)26-3/h6,9-10,13,15,20H,4-5,7-8H2,1-3H3
InChIKeyJTJPWICCABJTBE-UHFFFAOYSA-N
XLogP4.01
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.01
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'}

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Related Compounds

methyl 4-(4-methyl-2-nitroanilino)cyclohexane-1-carboxylate
CID 115671751
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrophenyl]-2-oxaspiro[3.3]heptan-6-amine
CID 134457688
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
CID 159728341
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 159547116
4-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]cyclohexan-1-ol
CID 134457385
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852
methyl 4-[(6-nitro-3-pyridinyl)amino]cyclohexane-1-carboxylate
CID 115633971
(2S)-1-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-hydroxycyclohexyl)amino]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 142754626
tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
CID 66877331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate (CID 142331175) is methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate?
The InChIKey is JTJPWICCABJTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-11-18(12(2)27-21-11)14-6-9-16(17(10-14)22(24)25)20-15-7-4-13(5-8-15)19(23)26-3/h6,9-10,13,15,20H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate?
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 142331175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).