4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid

C12H13NO5 — CID 175562420

IUPAC4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
SMILESCOc1cc(C(C)C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(3-6-12(14)15)9-4-5-10(13(16)17)11(7-9)18-2/h3-8H,1-2H3,(H,14,15)
InChIKeyKIOGFYAGAMCOSL-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.35
Rot. Bonds5

About 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid

4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid (PubChem CID 175562420) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid.

Molecular Properties

Compound Name4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
PubChem CID175562420
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid
SMILESCOc1cc(C(C)C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(3-6-12(14)15)9-4-5-10(13(16)17)11(7-9)18-2/h3-8H,1-2H3,(H,14,15)
InChIKeyKIOGFYAGAMCOSL-UHFFFAOYSA-N
XLogP2.35
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
2-hydroxy-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 134655858
2-cyano-2-(3-methoxy-4-nitrophenyl)acetic acid
CID 137477444
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 129231949
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
1-(3-methoxy-4-nitrophenyl)ethyl 1H-pyrazole-4-carboxylate
CID 127262533
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid?
The IUPAC name of 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid (CID 175562420) is 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid.
What is the SMILES notation for 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid?
The canonical SMILES for 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid is COc1cc(C(C)C=CC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid?
The InChIKey is KIOGFYAGAMCOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(3-6-12(14)15)9-4-5-10(13(16)17)11(7-9)18-2/h3-8H,1-2H3,(H,14,15).
What are the key properties of 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid?
4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-nitrophenyl)pent-2-enoic acid is sourced from PubChem (CID 175562420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).