2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid

C10H11ClN2O2 — CID 154379577

IUPAC2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
SMILESO=C(O)N1CCCCc2ccc(Cl)nc21
InChIInChI=1S/C10H11ClN2O2/c11-8-5-4-7-3-1-2-6-13(10(14)15)9(7)12-8/h4-5H,1-3,6H2,(H,14,15)
InChIKeyZJPANRNCEZTZMK-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.56
Rot. Bonds

About 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid

2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid (PubChem CID 154379577) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
PubChem CID154379577
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
SMILESO=C(O)N1CCCCc2ccc(Cl)nc21
InChIInChI=1S/C10H11ClN2O2/c11-8-5-4-7-3-1-2-6-13(10(14)15)9(7)12-8/h4-5H,1-3,6H2,(H,14,15)
InChIKeyZJPANRNCEZTZMK-UHFFFAOYSA-N
XLogP2.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 7-chloro-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxylate
CID 10355702
4-[6-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylic acid
CID 17968610
(2S)-4-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methylpiperazine-1-carboxylic acid
CID 21109181
3-Chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
CID 68952859
3-Chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
CID 68954536
4-[6-Chloro-4-(difluoromethyl)pyridin-2-yl]piperazine-1-carboxylic acid
CID 87262061
4-[6-Chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylic acid
CID 87262084
4-[6-Chloro-4-phenyl-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxylic acid
CID 87276900
4-[2-Chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylic acid
CID 90014872
3-[2-Chloro-6-(3-fluoro-3-methylpyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid
CID 117679054
tert-butyl N-benzyl-N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamate
CID 140015329
3-[2-Chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]azetidine-1-carboxylic acid
CID 141377914

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid?
The IUPAC name of 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid (CID 154379577) is 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid.
What is the SMILES notation for 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid?
The canonical SMILES for 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid is O=C(O)N1CCCCc2ccc(Cl)nc21.
What is the InChIKey of 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid?
The InChIKey is ZJPANRNCEZTZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c11-8-5-4-7-3-1-2-6-13(10(14)15)9(7)12-8/h4-5H,1-3,6H2,(H,14,15).
What are the key properties of 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid?
2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid has a molecular weight of 226.66 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid is sourced from PubChem (CID 154379577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).