methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate

C13H15NO5 — CID 170477519

IUPACmethyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(C=CCCO)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15NO5/c1-9-11(13(16)19-2)7-10(5-3-4-6-15)8-12(9)14(17)18/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyOVFWIFDXLAASDB-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.09
Rot. Bonds5

About methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate

methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate (PubChem CID 170477519) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
PubChem CID170477519
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
SMILESCOC(=O)c1cc(C=CCCO)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15NO5/c1-9-11(13(16)19-2)7-10(5-3-4-6-15)8-12(9)14(17)18/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyOVFWIFDXLAASDB-UHFFFAOYSA-N
XLogP2.09
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.09
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

4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
CID 169468477
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
2-methyl-3-nitro-5-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479257
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
CID 170477002
methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate
CID 70497670
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
CID 169459884
methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
CID 169476319
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol
CID 170477214

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate?
The IUPAC name of methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate (CID 170477519) is methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate.
What is the SMILES notation for methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate?
The canonical SMILES for methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate is COC(=O)c1cc(C=CCCO)cc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate?
The InChIKey is OVFWIFDXLAASDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9-11(13(16)19-2)7-10(5-3-4-6-15)8-12(9)14(17)18/h3,5,7-8,15H,4,6H2,1-2H3.
What are the key properties of methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate?
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate has a molecular weight of 265.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 170477519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).