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

C14H16N2O6 — CID 2642360

IUPAC[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=C(C)C
InChIInChI=1S/C14H16N2O6/c1-9(2)6-14(18)22-8-13(17)15-11-7-10(16(19)20)4-5-12(11)21-3/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyIWMVHGZPWHHSHE-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.05
Rot. Bonds6

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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2642360) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2642360
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=C(C)C
InChIInChI=1S/C14H16N2O6/c1-9(2)6-14(18)22-8-13(17)15-11-7-10(16(19)20)4-5-12(11)21-3/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyIWMVHGZPWHHSHE-UHFFFAOYSA-N
XLogP2.05
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.05
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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Related Compounds

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] propanoate
CID 2087469
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567217
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-(2-aminoethoxy)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 79464169
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949950
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953335
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5031044
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2428263
N-(2-methoxy-5-nitrophenyl)-2-(4-nitro-2-prop-2-enylphenoxy)acetamide
CID 7578310
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 46809343

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 2642360) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C=C(C)C.
What is the InChIKey of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is IWMVHGZPWHHSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-9(2)6-14(18)22-8-13(17)15-11-7-10(16(19)20)4-5-12(11)21-3/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 308.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2642360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).