2-(3-cyanopropoxy)-5-nitrobenzoic acid

C11H10N2O5 — CID 43472847

IUPAC2-(3-cyanopropoxy)-5-nitrobenzoic acid
SMILESN#CCCCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H10N2O5/c12-5-1-2-6-18-10-4-3-8(13(16)17)7-9(10)11(14)15/h3-4,7H,1-2,6H2,(H,14,15)
InChIKeyUFLXUAUMRCFSIO-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.98
Rot. Bonds6

About 2-(3-cyanopropoxy)-5-nitrobenzoic acid

2-(3-cyanopropoxy)-5-nitrobenzoic acid (PubChem CID 43472847) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-(3-cyanopropoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-cyanopropoxy)-5-nitrobenzoic acid
PubChem CID43472847
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name2-(3-cyanopropoxy)-5-nitrobenzoic acid
SMILESN#CCCCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H10N2O5/c12-5-1-2-6-18-10-4-3-8(13(16)17)7-9(10)11(14)15/h3-4,7H,1-2,6H2,(H,14,15)
InChIKeyUFLXUAUMRCFSIO-UHFFFAOYSA-N
XLogP1.98
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
5-amino-2-(3-cyanopropoxy)benzoic acid
CID 43380002
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
CID 62628474
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
4-(3-cyanopropoxy)-3-nitrobenzamide
CID 56636940

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanopropoxy)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-cyanopropoxy)-5-nitrobenzoic acid (CID 43472847) is 2-(3-cyanopropoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-cyanopropoxy)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-cyanopropoxy)-5-nitrobenzoic acid is N#CCCCOc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(3-cyanopropoxy)-5-nitrobenzoic acid?
The InChIKey is UFLXUAUMRCFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c12-5-1-2-6-18-10-4-3-8(13(16)17)7-9(10)11(14)15/h3-4,7H,1-2,6H2,(H,14,15).
What are the key properties of 2-(3-cyanopropoxy)-5-nitrobenzoic acid?
2-(3-cyanopropoxy)-5-nitrobenzoic acid has a molecular weight of 250.21 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanopropoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 43472847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).