6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid

C14H14BrN3O3 — CID 138490479

IUPAC6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccc(Br)cc2c1NC1CCOCC1
InChIInChI=1S/C14H14BrN3O3/c15-8-1-2-11-10(7-8)12(13(14(19)20)18-17-11)16-9-3-5-21-6-4-9/h1-2,7,9H,3-6H2,(H,16,17)(H,19,20)
InChIKeyRISIJLMFLBHZAV-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.68
Rot. Bonds3

About 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid

6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid (PubChem CID 138490479) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid
PubChem CID138490479
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccc(Br)cc2c1NC1CCOCC1
InChIInChI=1S/C14H14BrN3O3/c15-8-1-2-11-10(7-8)12(13(14(19)20)18-17-11)16-9-3-5-21-6-4-9/h1-2,7,9H,3-6H2,(H,16,17)(H,19,20)
InChIKeyRISIJLMFLBHZAV-UHFFFAOYSA-N
XLogP2.68
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-ethyl-4-(oxan-4-ylamino)quinoline-3-carboxylic acid
CID 142745252
6-bromo-4-(propan-2-ylamino)cinnoline-3-carboxylic acid
CID 138490804
4-(cyclopentylamino)cinnoline-3-carboxylic acid
CID 64625154
2-[6-bromo-4-(cyclopropylamino)-2-methylquinolin-3-yl]acetic acid
CID 110432865
4-(oxan-4-yloxy)cinnoline-3-carboxylic acid
CID 64622887
6-bromo-2-chloro-N-(4-morpholin-4-ylcyclohexyl)quinazolin-4-amine
CID 118475298
N-(5-bromo-2-nitrosophenyl)oxan-4-amine
CID 170276803
2-(oxan-4-ylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690769
4-bromo-2-(oxolan-3-ylamino)benzoic acid
CID 114907458
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
6-bromo-4-(morpholin-4-ylamino)quinoline-3-carboxylic acid
CID 166645341
2-(oxan-4-ylamino)pyridine-4-carboxylic acid
CID 43610330

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid (CID 138490479) is 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccc(Br)cc2c1NC1CCOCC1.
What is the InChIKey of 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid?
The InChIKey is RISIJLMFLBHZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-8-1-2-11-10(7-8)12(13(14(19)20)18-17-11)16-9-3-5-21-6-4-9/h1-2,7,9H,3-6H2,(H,16,17)(H,19,20).
What are the key properties of 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid?
6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid has a molecular weight of 352.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(oxan-4-ylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 138490479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).