methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate

C11H13NO4 — CID 117319282

IUPACmethyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate
SMILESCOC(=O)c1cc(/C=C/CN)c(O)cc1O
InChIInChI=1S/C11H13NO4/c1-16-11(15)8-5-7(3-2-4-12)9(13)6-10(8)14/h2-3,5-6,13-14H,4,12H2,1H3/b3-2+
InChIKeyBTZJLNBUETWNBS-NSCUHMNNSA-N
MW223.23 g/mol
LogP0.86
Rot. Bonds3

About methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate

methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate (PubChem CID 117319282) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate
PubChem CID117319282
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate
SMILESCOC(=O)c1cc(/C=C/CN)c(O)cc1O
InChIInChI=1S/C11H13NO4/c1-16-11(15)8-5-7(3-2-4-12)9(13)6-10(8)14/h2-3,5-6,13-14H,4,12H2,1H3/b3-2+
InChIKeyBTZJLNBUETWNBS-NSCUHMNNSA-N
XLogP0.86
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dimethylbenzoate
CID 117312655
methyl 5-(2-aminoethyl)-2,4-dihydroxybenzoate
CID 117301162
2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474071
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 5-[(E)-3-aminoprop-1-enyl]-3-fluoro-2-methoxybenzoate
CID 117350271
methyl 2-hydroxy-4-(3-sulfanylprop-1-enyl)benzoate
CID 169455740
5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170798414
5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170489183
3-[(E)-3-aminoprop-1-enyl]naphthalen-2-ol
CID 117288743
2-(3-aminoprop-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 169464063
methyl 5-(3-aminoprop-1-enyl)thiophene-3-carboxylate
CID 169464730
methyl 2-chloro-5-formyl-4-hydroxybenzoate
CID 130063171

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate?
The IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate (CID 117319282) is methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate.
What is the SMILES notation for methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate?
The canonical SMILES for methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate is COC(=O)c1cc(/C=C/CN)c(O)cc1O.
What is the InChIKey of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate?
The InChIKey is BTZJLNBUETWNBS-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-11(15)8-5-7(3-2-4-12)9(13)6-10(8)14/h2-3,5-6,13-14H,4,12H2,1H3/b3-2+.
What are the key properties of methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate?
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate has a molecular weight of 223.23 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate is sourced from PubChem (CID 117319282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).