[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

C15H18N2O6 — CID 3647960

IUPAC[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1cc(NC(=O)COC(=O)C=C(C)C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-9(2)5-15(19)23-8-14(18)16-11-7-13(22-4)12(17(20)21)6-10(11)3/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyYKTUGUDSALFIPK-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.36
Rot. Bonds6

About [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 3647960) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID3647960
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1cc(NC(=O)COC(=O)C=C(C)C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O6/c1-9(2)5-15(19)23-8-14(18)16-11-7-13(22-4)12(17(20)21)6-10(11)3/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyYKTUGUDSALFIPK-UHFFFAOYSA-N
XLogP2.36
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 3647960) is [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is COc1cc(NC(=O)COC(=O)C=C(C)C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is YKTUGUDSALFIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-9(2)5-15(19)23-8-14(18)16-11-7-13(22-4)12(17(20)21)6-10(11)3/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 322.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 3647960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).