methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate

C20H24N2O6 — CID 135423515

IUPACmethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O6/c1-5-6-15(23)16-14(21-12-7-9-13(10-8-12)22(26)27)11-20(2,3)17(18(16)24)19(25)28-4/h7-10,17,24H,5-6,11H2,1-4H3/b21-14+
InChIKeyIGQJPBMQPLIVFN-KGENOOAVSA-N
MW388.42 g/mol
LogP4.07
Rot. Bonds6

About methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate

methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate (PubChem CID 135423515) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
PubChem CID135423515
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namemethyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
SMILESCCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O6/c1-5-6-15(23)16-14(21-12-7-9-13(10-8-12)22(26)27)11-20(2,3)17(18(16)24)19(25)28-4/h7-10,17,24H,5-6,11H2,1-4H3/b21-14+
InChIKeyIGQJPBMQPLIVFN-KGENOOAVSA-N
XLogP4.07
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.07
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (1S)-3-butanoyl-2-hydroxy-6,6-dimethyl-4-(3-nitrophenyl)iminocyclohex-2-ene-1-carboxylate
CID 135609001
methyl (1R)-3-butanoyl-2-hydroxy-4-(4-methoxyphenyl)imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 135608996
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-naphthalen-2-yliminocyclohex-2-ene-1-carboxylate
CID 135528349
methyl (1S)-3-butanoyl-4-hexylimino-2-hydroxy-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857035
methyl (1R)-3-butanoyl-2-hydroxy-4-[(2S)-1-hydroxybutan-2-yl]imino-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 136857021
methyl (1S)-2-hydroxy-6,6-dimethyl-3-(N-methyl-C-propylcarbonimidoyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 136857011
methyl 3-butanoyl-6,6-dimethyl-4-(N-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 2834726
methyl 3-(N-butyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135483692
methyl (1R)-3-butanoyl-4-ethylsulfanyl-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 788395
methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 135459022
11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 135490986
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029

Frequently Asked Questions

What is the IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate (CID 135423515) is methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate is CCCC(=O)C1=C(O)C(C(=O)OC)C(C)(C)C/C1=N\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
The InChIKey is IGQJPBMQPLIVFN-KGENOOAVSA-N. The full InChI is InChI=1S/C20H24N2O6/c1-5-6-15(23)16-14(21-12-7-9-13(10-8-12)22(26)27)11-20(2,3)17(18(16)24)19(25)28-4/h7-10,17,24H,5-6,11H2,1-4H3/b21-14+.
What are the key properties of methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate?
methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butanoyl-2-hydroxy-6,6-dimethyl-4-(4-nitrophenyl)iminocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135423515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).