4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C15H16N2O4 — CID 114411612

IUPAC4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)N2CC=CCC2)c2ccccc2O1
InChIInChI=1S/C15H16N2O4/c18-14(19)13-10-17(11-6-2-3-7-12(11)21-13)15(20)16-8-4-1-5-9-16/h1-4,6-7,13H,5,8-10H2,(H,18,19)
InChIKeyQLIYHCRBDOKHLB-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.72
Rot. Bonds1

About 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 114411612) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID114411612
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)N2CC=CCC2)c2ccccc2O1
InChIInChI=1S/C15H16N2O4/c18-14(19)13-10-17(11-6-2-3-7-12(11)21-13)15(20)16-8-4-1-5-9-16/h1-4,6-7,13H,5,8-10H2,(H,18,19)
InChIKeyQLIYHCRBDOKHLB-UHFFFAOYSA-N
XLogP1.72
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61200134
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
4-(1-methylpyrrolidine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60921208
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43211245
4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43242096

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 114411612) is 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CN(C(=O)N2CC=CCC2)c2ccccc2O1.
What is the InChIKey of 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is QLIYHCRBDOKHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-14(19)13-10-17(11-6-2-3-7-12(11)21-13)15(20)16-8-4-1-5-9-16/h1-4,6-7,13H,5,8-10H2,(H,18,19).
What are the key properties of 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 114411612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).