2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid

C13H13N3O5 — CID 107341234

IUPAC2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
SMILESCn1nccc1CCOc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-15-9(5-7-14-15)6-8-21-11-4-2-3-10(16(19)20)12(11)13(17)18/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyXXQMLNXVPCCDJN-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.65
Rot. Bonds6

About 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid

2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid (PubChem CID 107341234) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
PubChem CID107341234
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
SMILESCn1nccc1CCOc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H13N3O5/c1-15-9(5-7-14-15)6-8-21-11-4-2-3-10(16(19)20)12(11)13(17)18/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyXXQMLNXVPCCDJN-UHFFFAOYSA-N
XLogP1.65
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003847
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-nitro-6-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 107341203

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid (CID 107341234) is 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid is Cn1nccc1CCOc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid?
The InChIKey is XXQMLNXVPCCDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-15-9(5-7-14-15)6-8-21-11-4-2-3-10(16(19)20)12(11)13(17)18/h2-5,7H,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid?
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107341234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).