methyl 3-(oxocarbamoyl)benzoate;prop-1-ene

C12H13NO4 — CID 142909816

IUPACmethyl 3-(oxocarbamoyl)benzoate;prop-1-ene
SMILESC=CC.COC(=O)c1cccc(C(=O)N=O)c1
InChIInChI=1S/C9H7NO4.C3H6/c1-14-9(12)7-4-2-3-6(5-7)8(11)10-13;1-3-2/h2-5H,1H3;3H,1H2,2H3
InChIKeyGBVDOJGTOFPLGT-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.57
Rot. Bonds2

About methyl 3-(oxocarbamoyl)benzoate;prop-1-ene

methyl 3-(oxocarbamoyl)benzoate;prop-1-ene (PubChem CID 142909816) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-(oxocarbamoyl)benzoate;prop-1-ene.

Molecular Properties

Compound Namemethyl 3-(oxocarbamoyl)benzoate;prop-1-ene
PubChem CID142909816
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-(oxocarbamoyl)benzoate;prop-1-ene
SMILESC=CC.COC(=O)c1cccc(C(=O)N=O)c1
InChIInChI=1S/C9H7NO4.C3H6/c1-14-9(12)7-4-2-3-6(5-7)8(11)10-13;1-3-2/h2-5H,1H3;3H,1H2,2H3
InChIKeyGBVDOJGTOFPLGT-UHFFFAOYSA-N
XLogP2.57
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-acetylbenzoate
CID 15094405
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014
methyl 3-methoxycarbothioylbenzoate
CID 141161922
methyl 3-[(E)-C-chloro-N-hydroxycarbonimidoyl]benzoate
CID 87739837
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate
CID 156753613
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300

Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxocarbamoyl)benzoate;prop-1-ene?
The IUPAC name of methyl 3-(oxocarbamoyl)benzoate;prop-1-ene (CID 142909816) is methyl 3-(oxocarbamoyl)benzoate;prop-1-ene.
What is the SMILES notation for methyl 3-(oxocarbamoyl)benzoate;prop-1-ene?
The canonical SMILES for methyl 3-(oxocarbamoyl)benzoate;prop-1-ene is C=CC.COC(=O)c1cccc(C(=O)N=O)c1.
What is the InChIKey of methyl 3-(oxocarbamoyl)benzoate;prop-1-ene?
The InChIKey is GBVDOJGTOFPLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4.C3H6/c1-14-9(12)7-4-2-3-6(5-7)8(11)10-13;1-3-2/h2-5H,1H3;3H,1H2,2H3.
What are the key properties of methyl 3-(oxocarbamoyl)benzoate;prop-1-ene?
methyl 3-(oxocarbamoyl)benzoate;prop-1-ene has a molecular weight of 235.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxocarbamoyl)benzoate;prop-1-ene is sourced from PubChem (CID 142909816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).