5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid

C12H14ClN3O3 — CID 102889234

IUPAC5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c(Cl)cn2)CC1=O
InChIInChI=1S/C12H14ClN3O3/c1-15-3-2-4-16(7-11(15)17)10-5-8(12(18)19)9(13)6-14-10/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeyAVEJUCCFGNLTHC-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.10
Rot. Bonds2

About 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid

5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid (PubChem CID 102889234) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
PubChem CID102889234
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
SMILESCN1CCCN(c2cc(C(=O)O)c(Cl)cn2)CC1=O
InChIInChI=1S/C12H14ClN3O3/c1-15-3-2-4-16(7-11(15)17)10-5-8(12(18)19)9(13)6-14-10/h5-6H,2-4,7H2,1H3,(H,18,19)
InChIKeyAVEJUCCFGNLTHC-UHFFFAOYSA-N
XLogP1.10
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid (CID 102889234) is 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid is CN1CCCN(c2cc(C(=O)O)c(Cl)cn2)CC1=O.
What is the InChIKey of 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
The InChIKey is AVEJUCCFGNLTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-15-3-2-4-16(7-11(15)17)10-5-8(12(18)19)9(13)6-14-10/h5-6H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid?
5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 102889234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).