methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate

C13H11NO4 — CID 91614105

IUPACmethyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(O)c3c(c2O)C3)cc1
InChIInChI=1S/C13H11NO4/c1-18-13(17)7-2-4-8(5-3-7)14-11(15)9-6-10(9)12(14)16/h2-5,15-16H,6H2,1H3
InChIKeyZPEDTSKNUBOAER-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.58
Rot. Bonds2

About methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate

methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate (PubChem CID 91614105) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate
PubChem CID91614105
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Namemethyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(O)c3c(c2O)C3)cc1
InChIInChI=1S/C13H11NO4/c1-18-13(17)7-2-4-8(5-3-7)14-11(15)9-6-10(9)12(14)16/h2-5,15-16H,6H2,1H3
InChIKeyZPEDTSKNUBOAER-UHFFFAOYSA-N
XLogP1.58
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
3-{1-[4-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 2083616
Methyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 738398
(2,5-Dihydroxypyrrol-1-yl) 4-azidobenzoate
CID 136133759
2-(Diethylamino)ethyl 4-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 91015915
Ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 91194311
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
CID 123331772
4-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)benzoic acid
CID 53679424
(2,5-Dihydroxypyrrol-1-yl) 4-isothiocyanatobenzoate
CID 53744703
(2,5-Dioxopyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)benzoate
CID 53870267
4-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)benzoic acid
CID 53973002
4-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)benzoic acid
CID 54001004

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate?
The IUPAC name of methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate (CID 91614105) is methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate?
The canonical SMILES for methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate is COC(=O)c1ccc(-n2c(O)c3c(c2O)C3)cc1.
What is the InChIKey of methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate?
The InChIKey is ZPEDTSKNUBOAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-18-13(17)7-2-4-8(5-3-7)14-11(15)9-6-10(9)12(14)16/h2-5,15-16H,6H2,1H3.
What are the key properties of methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate?
methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate has a molecular weight of 245.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)benzoate is sourced from PubChem (CID 91614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).