2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid

C11H13NO4 — CID 169474071

IUPAC2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C11H13NO4/c1-12-4-2-3-7-5-8(11(15)16)10(14)6-9(7)13/h2-3,5-6,12-14H,4H2,1H3,(H,15,16)
InChIKeyAIYPIMLPINJWDX-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.03
Rot. Bonds4

About 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid

2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid (PubChem CID 169474071) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
PubChem CID169474071
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid
SMILESCNCC=Cc1cc(C(=O)O)c(O)cc1O
InChIInChI=1S/C11H13NO4/c1-12-4-2-3-7-5-8(11(15)16)10(14)6-9(7)13/h2-3,5-6,12-14H,4H2,1H3,(H,15,16)
InChIKeyAIYPIMLPINJWDX-UHFFFAOYSA-N
XLogP1.03
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-acetamidobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170489183
5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170798414
4,5-difluoro-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474117
2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169473456
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 169470064
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
methyl 5-[(E)-3-aminoprop-1-enyl]-2,4-dihydroxybenzoate
CID 117319282
2-[3-(methylamino)prop-1-enyl]thiophene-3-carboxylic acid
CID 169473179
5-bromo-2-[3-(methylamino)prop-1-enyl]phenol
CID 169474606
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
2,4-dihydroxy-5-[4-(methylamino)but-1-ynyl]benzoic acid
CID 170464816
4-(3-acetamidoprop-1-enyl)-2,5-difluorobenzoic acid
CID 169466002

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid (CID 169474071) is 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid is CNCC=Cc1cc(C(=O)O)c(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid?
The InChIKey is AIYPIMLPINJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-12-4-2-3-7-5-8(11(15)16)10(14)6-9(7)13/h2-3,5-6,12-14H,4H2,1H3,(H,15,16).
What are the key properties of 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid?
2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-5-[3-(methylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169474071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).