4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid

C13H13NO6 — CID 170484510

IUPAC4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
SMILESCOC(=O)c1cc(C=CCC(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H13NO6/c1-8-10(13(17)20-2)6-9(4-3-5-12(15)16)7-11(8)14(18)19/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyDBTNVPSLGYKMKU-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.18
Rot. Bonds5

About 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid

4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid (PubChem CID 170484510) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
PubChem CID170484510
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
SMILESCOC(=O)c1cc(C=CCC(=O)O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H13NO6/c1-8-10(13(17)20-2)6-9(4-3-5-12(15)16)7-11(8)14(18)19/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyDBTNVPSLGYKMKU-UHFFFAOYSA-N
XLogP2.18
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
4-(3-methoxycarbonyl-4-methylphenyl)but-3-enoic acid
CID 170484083
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
CID 170484219
4-(6-amino-5-methoxycarbonyl-3-pyridinyl)but-3-enoic acid
CID 170484144
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
CID 169459884
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
4-(5-nitro-6-oxo-1H-pyridin-3-yl)but-3-enoic acid
CID 170483915

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid?
The IUPAC name of 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid (CID 170484510) is 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid is COC(=O)c1cc(C=CCC(=O)O)cc([N+](=O)[O-])c1C.
What is the InChIKey of 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid?
The InChIKey is DBTNVPSLGYKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-8-10(13(17)20-2)6-9(4-3-5-12(15)16)7-11(8)14(18)19/h3-4,6-7H,5H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid?
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid has a molecular weight of 279.25 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid is sourced from PubChem (CID 170484510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).