4-(3-methoxy-5-nitrophenyl)but-3-enoic acid

C11H11NO5 — CID 170484219

IUPAC4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
SMILESCOc1cc(C=CCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-17-10-6-8(3-2-4-11(13)14)5-9(7-10)12(15)16/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyXCUZBNHBLSCWMZ-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.09
Rot. Bonds5

About 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid

4-(3-methoxy-5-nitrophenyl)but-3-enoic acid (PubChem CID 170484219) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
PubChem CID170484219
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
SMILESCOc1cc(C=CCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO5/c1-17-10-6-8(3-2-4-11(13)14)5-9(7-10)12(15)16/h2-3,5-7H,4H2,1H3,(H,13,14)
InChIKeyXCUZBNHBLSCWMZ-UHFFFAOYSA-N
XLogP2.09
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
N-[(3-methoxy-5-nitrophenyl)methylidene]hydroxylamine
CID 172625763
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid?
The IUPAC name of 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid (CID 170484219) is 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid is COc1cc(C=CCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid?
The InChIKey is XCUZBNHBLSCWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-10-6-8(3-2-4-11(13)14)5-9(7-10)12(15)16/h2-3,5-7H,4H2,1H3,(H,13,14).
What are the key properties of 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid?
4-(3-methoxy-5-nitrophenyl)but-3-enoic acid has a molecular weight of 237.21 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5-nitrophenyl)but-3-enoic acid is sourced from PubChem (CID 170484219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).