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

C15H11N3O3 — CID 16792127

IUPAC4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESN#Cc1ccnc(N2CC(C(=O)O)Oc3ccccc32)c1
InChIInChI=1S/C15H11N3O3/c16-8-10-5-6-17-14(7-10)18-9-13(15(19)20)21-12-4-2-1-3-11(12)18/h1-7,13H,9H2,(H,19,20)
InChIKeyIBVRLHXEAOMCST-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.94
Rot. Bonds2

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

4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 16792127) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID16792127
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESN#Cc1ccnc(N2CC(C(=O)O)Oc3ccccc32)c1
InChIInChI=1S/C15H11N3O3/c16-8-10-5-6-17-14(7-10)18-9-13(15(19)20)21-12-4-2-1-3-11(12)18/h1-7,13H,9H2,(H,19,20)
InChIKeyIBVRLHXEAOMCST-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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 16792127) is 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is N#Cc1ccnc(N2CC(C(=O)O)Oc3ccccc32)c1.
What is the InChIKey of 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is IBVRLHXEAOMCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-8-10-5-6-17-14(7-10)18-9-13(15(19)20)21-12-4-2-1-3-11(12)18/h1-7,13H,9H2,(H,19,20).
What are the key properties of 4-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(4-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-(4-cyano-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 16792127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).