5-(azidomethyl)-2-propoxybenzoic acid

C11H13N3O3 — CID 18703758

IUPAC5-(azidomethyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(CN=[N+]=[N-])cc1C(=O)O
InChIInChI=1S/C11H13N3O3/c1-2-5-17-10-4-3-8(7-13-14-12)6-9(10)11(15)16/h3-4,6H,2,5,7H2,1H3,(H,15,16)
InChIKeySONLJUYRQBXPDS-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.98
Rot. Bonds6

About 5-(azidomethyl)-2-propoxybenzoic acid

5-(azidomethyl)-2-propoxybenzoic acid (PubChem CID 18703758) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(azidomethyl)-2-propoxybenzoic acid.

Molecular Properties

Compound Name5-(azidomethyl)-2-propoxybenzoic acid
PubChem CID18703758
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-(azidomethyl)-2-propoxybenzoic acid
SMILESCCCOc1ccc(CN=[N+]=[N-])cc1C(=O)O
InChIInChI=1S/C11H13N3O3/c1-2-5-17-10-4-3-8(7-13-14-12)6-9(10)11(15)16/h3-4,6H,2,5,7H2,1H3,(H,15,16)
InChIKeySONLJUYRQBXPDS-UHFFFAOYSA-N
XLogP2.98
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-iodo-2-propoxybenzoic acid
CID 10804556
2-ethoxy-5-(hydroxymethyl)benzoic acid
CID 163697379
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
5-methyl-2-nonoxybenzoic acid
CID 63463067
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617
2-methoxy-5-(2-propoxyethoxymethyl)benzoic acid
CID 65339096
5-ethyl-2-methoxybenzoic acid
CID 20721149
2-(azidomethyl)-5-propoxy-1H-pyridin-4-one
CID 42625825
2-butoxy-5-methoxybenzoic acid
CID 43213162
5-butyl-2-(3-methylheptoxy)benzoic acid
CID 150528734

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-2-propoxybenzoic acid?
The IUPAC name of 5-(azidomethyl)-2-propoxybenzoic acid (CID 18703758) is 5-(azidomethyl)-2-propoxybenzoic acid.
What is the SMILES notation for 5-(azidomethyl)-2-propoxybenzoic acid?
The canonical SMILES for 5-(azidomethyl)-2-propoxybenzoic acid is CCCOc1ccc(CN=[N+]=[N-])cc1C(=O)O.
What is the InChIKey of 5-(azidomethyl)-2-propoxybenzoic acid?
The InChIKey is SONLJUYRQBXPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-5-17-10-4-3-8(7-13-14-12)6-9(10)11(15)16/h3-4,6H,2,5,7H2,1H3,(H,15,16).
What are the key properties of 5-(azidomethyl)-2-propoxybenzoic acid?
5-(azidomethyl)-2-propoxybenzoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-2-propoxybenzoic acid is sourced from PubChem (CID 18703758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).