methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate

C12H13NO5 — CID 59164476

IUPACmethyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
SMILESC=C(OCC)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-4-18-8(2)9-5-6-10(12(14)17-3)11(7-9)13(15)16/h5-7H,2,4H2,1,3H3
InChIKeyVSBNGYHCTVPMJL-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.39
Rot. Bonds5

About methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate

methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate (PubChem CID 59164476) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
PubChem CID59164476
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
SMILESC=C(OCC)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-4-18-8(2)9-5-6-10(12(14)17-3)11(7-9)13(15)16/h5-7H,2,4H2,1,3H3
InChIKeyVSBNGYHCTVPMJL-UHFFFAOYSA-N
XLogP2.39
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
4-(1-ethoxyethenyl)-2-methoxy-6-nitroaniline
CID 129235109
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
methyl 3-(1-ethoxyethenyl)-5-methoxy-4-nitrobenzoate
CID 164911258
ethyl 4-(4-methylpiperazine-1-carbonyl)-2-nitrobenzoate
CID 134117752

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate?
The IUPAC name of methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate (CID 59164476) is methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate.
What is the SMILES notation for methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate?
The canonical SMILES for methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate is C=C(OCC)c1ccc(C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate?
The InChIKey is VSBNGYHCTVPMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-4-18-8(2)9-5-6-10(12(14)17-3)11(7-9)13(15)16/h5-7H,2,4H2,1,3H3.
What are the key properties of methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate?
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate has a molecular weight of 251.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate is sourced from PubChem (CID 59164476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).