4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid

C12H15N3O5 — CID 171880076

IUPAC4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-20-10-6-7(2-3-8(10)12(18)19)11(17)9(16)4-5-14-15-13/h2-3,6,9,11,16-17H,4-5H2,1H3,(H,18,19)
InChIKeyYVSJILFBYWRETJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.49
Rot. Bonds7

About 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid

4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid (PubChem CID 171880076) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
PubChem CID171880076
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-20-10-6-7(2-3-8(10)12(18)19)11(17)9(16)4-5-14-15-13/h2-3,6,9,11,16-17H,4-5H2,1H3,(H,18,19)
InChIKeyYVSJILFBYWRETJ-UHFFFAOYSA-N
XLogP1.49
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
5-(1,2-dihydroxy-4-sulfanylbutyl)-2-methoxybenzoic acid
CID 171874689
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
3-azido-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 102233999
methyl 5-(4-azido-1,2-dihydroxybutyl)-1H-indole-3-carboxylate
CID 171880450
4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-2-methoxybenzoic acid
CID 171866710
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid?
The IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid (CID 171880076) is 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid.
What is the SMILES notation for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid?
The canonical SMILES for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid is COc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C(=O)O.
What is the InChIKey of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid?
The InChIKey is YVSJILFBYWRETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-20-10-6-7(2-3-8(10)12(18)19)11(17)9(16)4-5-14-15-13/h2-3,6,9,11,16-17H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid?
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid is sourced from PubChem (CID 171880076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).