2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid

C13H12N2O5 — CID 107341391

IUPAC2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
SMILESN#CCC1(COc2cccc([N+](=O)[O-])c2C(=O)O)CC1
InChIInChI=1S/C13H12N2O5/c14-7-6-13(4-5-13)8-20-10-3-1-2-9(15(18)19)11(10)12(16)17/h1-3H,4-6,8H2,(H,16,17)
InChIKeyBNKPULITDANVKL-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.37
Rot. Bonds6

About 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid

2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid (PubChem CID 107341391) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
PubChem CID107341391
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid
SMILESN#CCC1(COc2cccc([N+](=O)[O-])c2C(=O)O)CC1
InChIInChI=1S/C13H12N2O5/c14-7-6-13(4-5-13)8-20-10-3-1-2-9(15(18)19)11(10)12(16)17/h1-3H,4-6,8H2,(H,16,17)
InChIKeyBNKPULITDANVKL-UHFFFAOYSA-N
XLogP2.37
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.37
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-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
2-[1-[(5-formyl-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65495440
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-[1-[[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]methyl]cyclopropyl]acetonitrile
CID 65496510
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]benzoic acid
CID 65496714
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342012
2-[1-[(2-aminophenoxy)methyl]cyclopropyl]acetonitrile
CID 65482283

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid (CID 107341391) is 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid is N#CCC1(COc2cccc([N+](=O)[O-])c2C(=O)O)CC1.
What is the InChIKey of 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid?
The InChIKey is BNKPULITDANVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c14-7-6-13(4-5-13)8-20-10-3-1-2-9(15(18)19)11(10)12(16)17/h1-3H,4-6,8H2,(H,16,17).
What are the key properties of 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid?
2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)cyclopropyl]methoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107341391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).