6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid

C14H17ClN2O5 — CID 91069361

IUPAC6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
SMILESCCN(CC)c1cc2c(cc1Cl)N(C(=O)O)CC(C(=O)O)O2
InChIInChI=1S/C14H17ClN2O5/c1-3-16(4-2)9-6-11-10(5-8(9)15)17(14(20)21)7-12(22-11)13(18)19/h5-6,12H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUEEDRRWBCIPQBD-UHFFFAOYSA-N
MW328.75 g/mol
LogP2.52
Rot. Bonds4

About 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid

6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid (PubChem CID 91069361) has the molecular formula C14H17ClN2O5 and a molecular weight of 328.75 g/mol. Its IUPAC name is 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
PubChem CID91069361
Molecular FormulaC14H17ClN2O5
Molecular Weight328.75 g/mol
Exact Mass328.08
IUPAC Name6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
SMILESCCN(CC)c1cc2c(cc1Cl)N(C(=O)O)CC(C(=O)O)O2
InChIInChI=1S/C14H17ClN2O5/c1-3-16(4-2)9-6-11-10(5-8(9)15)17(14(20)21)7-12(22-11)13(18)19/h5-6,12H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUEEDRRWBCIPQBD-UHFFFAOYSA-N
XLogP2.52
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The IUPAC name of 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid (CID 91069361) is 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid.
What is the SMILES notation for 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The canonical SMILES for 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid is CCN(CC)c1cc2c(cc1Cl)N(C(=O)O)CC(C(=O)O)O2.
What is the InChIKey of 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The InChIKey is UEEDRRWBCIPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5/c1-3-16(4-2)9-6-11-10(5-8(9)15)17(14(20)21)7-12(22-11)13(18)19/h5-6,12H,3-4,7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid has a molecular weight of 328.75 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid is sourced from PubChem (CID 91069361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).