2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid

C13H14N2O4 — CID 114198370

IUPAC2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C13H14N2O4/c16-11-5-1-2-6-12(17)15(11)8-10-9(13(18)19)4-3-7-14-10/h3-4,7H,1-2,5-6,8H2,(H,18,19)
InChIKeySHRVXCROPPSLPO-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.21
Rot. Bonds3

About 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid

2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 114198370) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
PubChem CID114198370
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C13H14N2O4/c16-11-5-1-2-6-12(17)15(11)8-10-9(13(18)19)4-3-7-14-10/h3-4,7H,1-2,5-6,8H2,(H,18,19)
InChIKeySHRVXCROPPSLPO-UHFFFAOYSA-N
XLogP1.21
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 114198396
2-[(2-methylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 82187666
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid
CID 43477648
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 35344149
2-(aminooxymethyl)pyridine-3-carboxylic acid
CID 127018679
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
2-(2-azaspiro[5.5]undec-9-en-2-ylmethyl)pyridine-3-carboxylic acid
CID 136550533
2-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 114198575
2-[[3-(4-ethylphenyl)pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 136552323

Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid (CID 114198370) is 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1CN1C(=O)CCCCC1=O.
What is the InChIKey of 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is SHRVXCROPPSLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11-5-1-2-6-12(17)15(11)8-10-9(13(18)19)4-3-7-14-10/h3-4,7H,1-2,5-6,8H2,(H,18,19).
What are the key properties of 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid?
2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).