4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid

C12H13NO6 — CID 77005459

IUPAC4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(C)=CC(=O)O
InChIInChI=1S/C12H13NO6/c1-8(5-12(14)15)7-19-11-6-9(13(16)17)3-4-10(11)18-2/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyGUOKPPIWAZKCJD-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.01
Rot. Bonds6

About 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid

4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid (PubChem CID 77005459) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid
PubChem CID77005459
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(C)=CC(=O)O
InChIInChI=1S/C12H13NO6/c1-8(5-12(14)15)7-19-11-6-9(13(16)17)3-4-10(11)18-2/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyGUOKPPIWAZKCJD-UHFFFAOYSA-N
XLogP2.01
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenoxy)acetamide
CID 7931860
1-cyclopentyl-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 115648605
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 8608308
(NE)-N-[1-(2-methoxy-4-nitrophenoxy)propan-2-ylidene]hydroxylamine
CID 134096596
4-(2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65248150
ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid (CID 77005459) is 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid is COc1ccc([N+](=O)[O-])cc1OCC(C)=CC(=O)O.
What is the InChIKey of 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid?
The InChIKey is GUOKPPIWAZKCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-8(5-12(14)15)7-19-11-6-9(13(16)17)3-4-10(11)18-2/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid?
4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid has a molecular weight of 267.24 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).