5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid

C10H11NO4 — CID 118418654

IUPAC5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESO=C(O)c1ccc(OCC2CC2)c[n+]1[O-]
InChIInChI=1S/C10H11NO4/c12-10(13)9-4-3-8(5-11(9)14)15-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,12,13)
InChIKeyBZYKRTLOJZEMMM-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.81
Rot. Bonds4

About 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid

5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid (PubChem CID 118418654) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid
PubChem CID118418654
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid
SMILESO=C(O)c1ccc(OCC2CC2)c[n+]1[O-]
InChIInChI=1S/C10H11NO4/c12-10(13)9-4-3-8(5-11(9)14)15-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,12,13)
InChIKeyBZYKRTLOJZEMMM-UHFFFAOYSA-N
XLogP0.81
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
5-(cyclopentylmethoxy)pyridine-2-carboxylic acid
CID 79794070
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
4-[[4-[(4-hydroxyphenoxy)methyl]cyclohexyl]methoxy]phenol
CID 118229789
cyclopropylmethoxybenzene
CID 12712156
[4-[(4-aminophenoxy)methyl]cyclohexyl]methylcarbamic acid
CID 174110180
2-[[4-(cyclopropylmethoxy)benzoyl]amino]acetic acid
CID 66812671
1-[4-(cyclopropylmethoxy)phenyl]cyclopropan-1-ol
CID 117292728
(2S)-2-[[4-(cyclopropylmethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 120510622
[4-[[4-(methoxymethyl)cyclohexyl]methoxy]phenyl] acetate
CID 139651935
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid?
The IUPAC name of 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid (CID 118418654) is 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid is O=C(O)c1ccc(OCC2CC2)c[n+]1[O-].
What is the InChIKey of 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid?
The InChIKey is BZYKRTLOJZEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-10(13)9-4-3-8(5-11(9)14)15-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,12,13).
What are the key properties of 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid?
5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid has a molecular weight of 209.20 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethoxy)-1-oxidopyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 118418654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).