(2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid

C10H14BClN2O — CID 58668997

IUPAC(2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid
SMILESCB(O)N1CCCCc2ccc(Cl)nc21
InChIInChI=1S/C10H14BClN2O/c1-11(15)14-7-3-2-4-8-5-6-9(12)13-10(8)14/h5-6,15H,2-4,7H2,1H3
InChIKeyMYCFFSZFOYRBFJ-UHFFFAOYSA-N
MW224.50 g/mol
LogP1.99
Rot. Bonds1

About (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid

(2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid (PubChem CID 58668997) has the molecular formula C10H14BClN2O and a molecular weight of 224.50 g/mol. Its IUPAC name is (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid.

Molecular Properties

Compound Name(2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid
PubChem CID58668997
Molecular FormulaC10H14BClN2O
Molecular Weight224.50 g/mol
Exact Mass224.09
IUPAC Name(2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid
SMILESCB(O)N1CCCCc2ccc(Cl)nc21
InChIInChI=1S/C10H14BClN2O/c1-11(15)14-7-3-2-4-8-5-6-9(12)13-10(8)14/h5-6,15H,2-4,7H2,1H3
InChIKeyMYCFFSZFOYRBFJ-UHFFFAOYSA-N
XLogP1.99
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxylic acid
CID 154379577
2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 15012906
2-chloro-8-methyl-6,7-dihydro-5H-quinolin-8-ol
CID 118664076
2-chloro-8-methyl-5,6,7,8-tetrahydroquinoline
CID 72743006
2-chloro-5,6,7,8-tetrahydroquinoline-8-thiol
CID 88997258
7-chloro-1-propan-2-yl-3,4-dihydro-1,8-naphthyridin-2-one
CID 89022817
2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-ol
CID 155193886
6-chloro-3-fluoro-2-piperidin-1-ylpyridine
CID 123272498
1-(6-chloro-2-methyl-3-pyridinyl)azepane
CID 82225079
methyl 6-chloro-2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 167311278
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate
CID 159922696
2-chloro-5,6,7,8-tetrahydroquinolin-8-amine
CID 58484137

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid?
The IUPAC name of (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid (CID 58668997) is (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid.
What is the SMILES notation for (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid?
The canonical SMILES for (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid is CB(O)N1CCCCc2ccc(Cl)nc21.
What is the InChIKey of (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid?
The InChIKey is MYCFFSZFOYRBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BClN2O/c1-11(15)14-7-3-2-4-8-5-6-9(12)13-10(8)14/h5-6,15H,2-4,7H2,1H3.
What are the key properties of (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid?
(2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid has a molecular weight of 224.50 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)-methylborinic acid is sourced from PubChem (CID 58668997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).