2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid

C14H12N2O5 — CID 104825177

IUPAC2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid
SMILESO=C(O)c1c(COCc2cccnc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c17-14(18)13-11(4-1-5-12(13)16(19)20)9-21-8-10-3-2-6-15-7-10/h1-7H,8-9H2,(H,17,18)
InChIKeyBRUGJUPAGJFGCY-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.40
Rot. Bonds6

About 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid

2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid (PubChem CID 104825177) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid
PubChem CID104825177
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid
SMILESO=C(O)c1c(COCc2cccnc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c17-14(18)13-11(4-1-5-12(13)16(19)20)9-21-8-10-3-2-6-15-7-10/h1-7H,8-9H2,(H,17,18)
InChIKeyBRUGJUPAGJFGCY-UHFFFAOYSA-N
XLogP2.40
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 104825173
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394
6-(pyridin-3-ylmethoxymethyl)pyridine-3-carboxylic acid
CID 83214712
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
CID 104825148
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
CID 104825111
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
5-(pyridin-3-ylmethoxymethyl)thiophene-2-carboxylic acid
CID 83213729
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
CID 70569621
CID 70569621

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid?
The IUPAC name of 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid (CID 104825177) is 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid.
What is the SMILES notation for 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid?
The canonical SMILES for 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid is O=C(O)c1c(COCc2cccnc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid?
The InChIKey is BRUGJUPAGJFGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-14(18)13-11(4-1-5-12(13)16(19)20)9-21-8-10-3-2-6-15-7-10/h1-7H,8-9H2,(H,17,18).
What are the key properties of 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid?
2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid has a molecular weight of 288.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(pyridin-3-ylmethoxymethyl)benzoic acid is sourced from PubChem (CID 104825177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).