2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid

C11H13N3O4 — CID 170826324

IUPAC2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H13N3O4/c12-14-13-6-9(15)11(18)8-3-1-7(2-4-8)5-10(16)17/h1-4,9,11,15,18H,5-6H2,(H,16,17)
InChIKeyBEMCHQZEJOTNDX-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.02
Rot. Bonds6

About 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid

2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid (PubChem CID 170826324) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
PubChem CID170826324
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C11H13N3O4/c12-14-13-6-9(15)11(18)8-3-1-7(2-4-8)5-10(16)17/h1-4,9,11,15,18H,5-6H2,(H,16,17)
InChIKeyBEMCHQZEJOTNDX-UHFFFAOYSA-N
XLogP1.02
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964
2-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetic acid
CID 171862336
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 170826111
5-(3-azido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170826281
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
3-[2-(3-azido-1,2-dihydroxypropyl)phenyl]propanoic acid
CID 170826588
[2-amino-5-(3-azido-1,2-dihydroxypropyl)phenyl]-phenylmethanone
CID 170827062
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
4-[4-(4-azido-1,2-dihydroxybutyl)phenyl]-4-oxobutanoic acid
CID 171880417
1-[4-(3-azido-1,2-dihydroxypropyl)phenyl]cyclopropane-1-carbonitrile
CID 170826798
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid (CID 170826324) is 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid is [N-]=[N+]=NCC(O)C(O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid?
The InChIKey is BEMCHQZEJOTNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-14-13-6-9(15)11(18)8-3-1-7(2-4-8)5-10(16)17/h1-4,9,11,15,18H,5-6H2,(H,16,17).
What are the key properties of 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid?
2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid has a molecular weight of 251.24 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-azido-1,2-dihydroxypropyl)phenyl]acetic acid is sourced from PubChem (CID 170826324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).