2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid

C11H10N4O5 — CID 107341287

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
SMILESCn1cnnc1COc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H10N4O5/c1-14-6-12-13-9(14)5-20-8-4-2-3-7(15(18)19)10(8)11(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyABJJWBTZHXPGAP-UHFFFAOYSA-N
MW278.22 g/mol
LogP1.00
Rot. Bonds5

About 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid

2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid (PubChem CID 107341287) has the molecular formula C11H10N4O5 and a molecular weight of 278.22 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
PubChem CID107341287
Molecular FormulaC11H10N4O5
Molecular Weight278.22 g/mol
Exact Mass278.07
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
SMILESCn1cnnc1COc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H10N4O5/c1-14-6-12-13-9(14)5-20-8-4-2-3-7(15(18)19)10(8)11(16)17/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyABJJWBTZHXPGAP-UHFFFAOYSA-N
XLogP1.00
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
CID 107341162
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid (CID 107341287) is 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid is Cn1cnnc1COc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid?
The InChIKey is ABJJWBTZHXPGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O5/c1-14-6-12-13-9(14)5-20-8-4-2-3-7(15(18)19)10(8)11(16)17/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid has a molecular weight of 278.22 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107341287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).