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

C12H15N3O4 — CID 83020362

IUPAC4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN(C)NC(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C12H15N3O4/c1-14(2)13-12(18)15-7-10(11(16)17)19-9-6-4-3-5-8(9)15/h3-6,10H,7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyIIBXTEGXHGUGKM-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.52
Rot. Bonds2

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

4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 83020362) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID83020362
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCN(C)NC(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C12H15N3O4/c1-14(2)13-12(18)15-7-10(11(16)17)19-9-6-4-3-5-8(9)15/h3-6,10H,7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyIIBXTEGXHGUGKM-UHFFFAOYSA-N
XLogP0.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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-(1,3,4-thiadiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61192830
4-(dimethylsulfamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43210831
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-[(E)-2-methylpent-2-enoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 24711551
4-(1-methylpyrrolidine-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60921208
4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61200134
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 83020362) is 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is CN(C)NC(=O)N1CC(C(=O)O)Oc2ccccc21.
What is the InChIKey of 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is IIBXTEGXHGUGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-14(2)13-12(18)15-7-10(11(16)17)19-9-6-4-3-5-8(9)15/h3-6,10H,7H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 83020362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).