ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate

C16H13BrN2O3 — CID 161070409

IUPACethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate
SMILESCCOC(=O)c1ccc2nc3c(O)c(C)cc(Br)c3nc2c1
InChIInChI=1S/C16H13BrN2O3/c1-3-22-16(21)9-4-5-11-12(7-9)19-13-10(17)6-8(2)15(20)14(13)18-11/h4-7,20H,3H2,1-2H3
InChIKeyMGQCDVQLNRMQIF-UHFFFAOYSA-N
MW361.20 g/mol
LogP3.74
Rot. Bonds2

About ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate

ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate (PubChem CID 161070409) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate
PubChem CID161070409
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Nameethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate
SMILESCCOC(=O)c1ccc2nc3c(O)c(C)cc(Br)c3nc2c1
InChIInChI=1S/C16H13BrN2O3/c1-3-22-16(21)9-4-5-11-12(7-9)19-13-10(17)6-8(2)15(20)14(13)18-11/h4-7,20H,3H2,1-2H3
InChIKeyMGQCDVQLNRMQIF-UHFFFAOYSA-N
XLogP3.74
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169
4-bromo-6-ethyl-2-methylphenazin-1-ol
CID 158705177
ethyl 2-bromo-1,3-benzoxazole-5-carboxylate
CID 131612632
ethyl 3-methoxyquinoxaline-6-carboxylate
CID 89443102
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(4-methylphenyl)quinoxaline-6-carboxylate
CID 175538196
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367

Frequently Asked Questions

What is the IUPAC name of ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate?
The IUPAC name of ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate (CID 161070409) is ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate.
What is the SMILES notation for ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate?
The canonical SMILES for ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate is CCOC(=O)c1ccc2nc3c(O)c(C)cc(Br)c3nc2c1.
What is the InChIKey of ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate?
The InChIKey is MGQCDVQLNRMQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c1-3-22-16(21)9-4-5-11-12(7-9)19-13-10(17)6-8(2)15(20)14(13)18-11/h4-7,20H,3H2,1-2H3.
What are the key properties of ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate?
ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate has a molecular weight of 361.20 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-bromo-6-hydroxy-7-methylphenazine-2-carboxylate is sourced from PubChem (CID 161070409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).