2-(cyclopentylmethoxy)-5-nitrobenzoic acid

C13H15NO5 — CID 61343557

IUPAC2-(cyclopentylmethoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1OCC1CCCC1
InChIInChI=1S/C13H15NO5/c15-13(16)11-7-10(14(17)18)5-6-12(11)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16)
InChIKeyCCMRDQIFVKWZHV-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.86
Rot. Bonds5

About 2-(cyclopentylmethoxy)-5-nitrobenzoic acid

2-(cyclopentylmethoxy)-5-nitrobenzoic acid (PubChem CID 61343557) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(cyclopentylmethoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(cyclopentylmethoxy)-5-nitrobenzoic acid
PubChem CID61343557
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(cyclopentylmethoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1OCC1CCCC1
InChIInChI=1S/C13H15NO5/c15-13(16)11-7-10(14(17)18)5-6-12(11)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16)
InChIKeyCCMRDQIFVKWZHV-UHFFFAOYSA-N
XLogP2.86
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
[2-(cyclobutylmethoxy)-5-nitrophenyl]methanol
CID 65458309
2-(chloromethyl)-1-(cyclohexylmethoxy)-4-nitrobenzene
CID 43472996
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
CID 62628474
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate
CID 138857363
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethoxy)-5-nitrobenzoic acid?
The IUPAC name of 2-(cyclopentylmethoxy)-5-nitrobenzoic acid (CID 61343557) is 2-(cyclopentylmethoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(cyclopentylmethoxy)-5-nitrobenzoic acid?
The canonical SMILES for 2-(cyclopentylmethoxy)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1OCC1CCCC1.
What is the InChIKey of 2-(cyclopentylmethoxy)-5-nitrobenzoic acid?
The InChIKey is CCMRDQIFVKWZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-13(16)11-7-10(14(17)18)5-6-12(11)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2,(H,15,16).
What are the key properties of 2-(cyclopentylmethoxy)-5-nitrobenzoic acid?
2-(cyclopentylmethoxy)-5-nitrobenzoic acid has a molecular weight of 265.26 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 61343557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).