1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid

C14H17BrN2O4 — CID 120538832

IUPAC1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C14H17BrN2O4/c15-10-7-9(8-16-12(10)19)11(18)17-14(13(20)21)5-3-1-2-4-6-14/h7-8H,1-6H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyIKEJJGPSGRQECG-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.04
Rot. Bonds3

About 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 120538832) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID120538832
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C14H17BrN2O4/c15-10-7-9(8-16-12(10)19)11(18)17-14(13(20)21)5-3-1-2-4-6-14/h7-8H,1-6H2,(H,16,19)(H,17,18)(H,20,21)
InChIKeyIKEJJGPSGRQECG-UHFFFAOYSA-N
XLogP2.04
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176410
1-[[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544269
2-[4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119214702
1-[(4,5-dibromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43239155
1-[(2-bromo-4-chlorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 107986460
1-[(3,4-dihydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 67604335
1-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43341202
1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860
1-[(5-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 43341656
1-[(2-bromofuran-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106850899
1-[(2-oxo-3H-1,3-benzoxazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 67180461
N-(4-aminocyclohexyl)-5-bromo-6-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 119478508

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 120538832) is 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1c[nH]c(=O)c(Br)c1.
What is the InChIKey of 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is IKEJJGPSGRQECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-10-7-9(8-16-12(10)19)11(18)17-14(13(20)21)5-3-1-2-4-6-14/h7-8H,1-6H2,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).