4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C15H11N3O3 — CID 64588145

IUPAC4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESN#Cc1cccc(N2CC(C(=O)O)Oc3ccccc32)n1
InChIInChI=1S/C15H11N3O3/c16-8-10-4-3-7-14(17-10)18-9-13(15(19)20)21-12-6-2-1-5-11(12)18/h1-7,13H,9H2,(H,19,20)
InChIKeyCQWZNMYACNSTRC-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.94
Rot. Bonds2

About 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 64588145) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID64588145
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESN#Cc1cccc(N2CC(C(=O)O)Oc3ccccc32)n1
InChIInChI=1S/C15H11N3O3/c16-8-10-4-3-7-14(17-10)18-9-13(15(19)20)21-12-6-2-1-5-11(12)18/h1-7,13H,9H2,(H,19,20)
InChIKeyCQWZNMYACNSTRC-UHFFFAOYSA-N
XLogP1.94
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid with MolForge

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Related Compounds

4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16792127
4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43646805
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
methyl 4-(6-cyano-2-pyridinyl)morpholine-2-carboxylate
CID 78995503
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
8-cyano-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84622767
6-[3-(dimethylamino)azetidin-1-yl]pyridine-2-carbonitrile
CID 146386502
1-(6-cyano-2-pyridinyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 64588741
(4aS,8aS)-7-(6-cyano-2-pyridinyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135091638
1-(6-cyano-2-pyridinyl)-2-methylpiperidine-4-carboxylic acid
CID 106742720
2-[4-(6-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 64590131
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 64588145) is 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is N#Cc1cccc(N2CC(C(=O)O)Oc3ccccc32)n1.
What is the InChIKey of 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is CQWZNMYACNSTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-8-10-4-3-7-14(17-10)18-9-13(15(19)20)21-12-6-2-1-5-11(12)18/h1-7,13H,9H2,(H,19,20).
What are the key properties of 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 64588145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).