1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid

C14H12BrN3O3 — CID 116785148

IUPAC1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Nc2cccc3cc(Br)cnc23)C1
InChIInChI=1S/C14H12BrN3O3/c15-10-4-8-2-1-3-11(12(8)16-5-10)17-14(21)18-6-9(7-18)13(19)20/h1-5,9H,6-7H2,(H,17,21)(H,19,20)
InChIKeyVKWHCCNUJIGJKT-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.55
Rot. Bonds2

About 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid

1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid (PubChem CID 116785148) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid
PubChem CID116785148
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Nc2cccc3cc(Br)cnc23)C1
InChIInChI=1S/C14H12BrN3O3/c15-10-4-8-2-1-3-11(12(8)16-5-10)17-14(21)18-6-9(7-18)13(19)20/h1-5,9H,6-7H2,(H,17,21)(H,19,20)
InChIKeyVKWHCCNUJIGJKT-UHFFFAOYSA-N
XLogP2.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromoquinolin-8-yl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 166203525
N-(3-bromoquinolin-8-yl)bicyclo[3.1.0]hexane-3-carboxamide
CID 116784745
N-(3-bromoquinolin-8-yl)-2-methylcyclopropane-1-carboxamide
CID 116784759
N-(3-bromoquinolin-8-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 116784789
N-(3-bromoquinolin-8-yl)thiolane-3-carboxamide
CID 116784684
4-bromo-N-(3-bromoquinolin-8-yl)benzamide
CID 116784626
N-(3-bromoquinolin-8-yl)-5-methyloxolane-3-carboxamide
CID 114825727
N-(3-bromoquinolin-8-yl)-2-(prop-2-ynylamino)acetamide
CID 116784396
N-(3-bromoquinolin-8-yl)-2-hydroxybenzamide
CID 116784757
N-(3-bromoquinolin-8-yl)-3-hydroxypyridine-2-carboxamide
CID 116784767
N-(3-bromoquinolin-8-yl)-1,3-thiazolidine-4-carboxamide
CID 116784376
(2S)-2-[(3-bromoquinolin-8-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 104893264

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid (CID 116785148) is 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)Nc2cccc3cc(Br)cnc23)C1.
What is the InChIKey of 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid?
The InChIKey is VKWHCCNUJIGJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-10-4-8-2-1-3-11(12(8)16-5-10)17-14(21)18-6-9(7-18)13(19)20/h1-5,9H,6-7H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid?
1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid has a molecular weight of 350.17 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromoquinolin-8-yl)carbamoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 116785148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).