2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate

C12H13NO5 — CID 125486354

IUPAC2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
SMILESC=C(C)COC(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(2)7-18-12(14)10-5-4-9(17-3)6-11(10)13(15)16/h4-6H,1,7H2,2-3H3
InChIKeyWYOPMIPNIVVSPZ-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.34
Rot. Bonds5

About 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate

2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate (PubChem CID 125486354) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
PubChem CID125486354
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
SMILESC=C(C)COC(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(2)7-18-12(14)10-5-4-9(17-3)6-11(10)13(15)16/h4-6H,1,7H2,2-3H3
InChIKeyWYOPMIPNIVVSPZ-UHFFFAOYSA-N
XLogP2.34
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2637744
4-methoxy-1-nitro-2-prop-1-en-2-ylbenzene
CID 53341761
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798270
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
2-methoxy-1-(5-methoxy-2-nitrophenyl)ethanone
CID 21275738
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648323
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
(4-methoxy-2-nitrophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11100097
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 3,5-dibromo-2-hydroxybenzoate
CID 23793743

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate?
The IUPAC name of 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate (CID 125486354) is 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate is C=C(C)COC(=O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate?
The InChIKey is WYOPMIPNIVVSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(2)7-18-12(14)10-5-4-9(17-3)6-11(10)13(15)16/h4-6H,1,7H2,2-3H3.
What are the key properties of 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate?
2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate has a molecular weight of 251.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 125486354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).