methyl 6-amino-7,9-dinitrophenazine-1-carboxylate

C14H9N5O6 — CID 46188670

IUPACmethyl 6-amino-7,9-dinitrophenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c(N)c([N+](=O)[O-])cc([N+](=O)[O-])c3nc12
InChIInChI=1S/C14H9N5O6/c1-25-14(20)6-3-2-4-7-11(6)17-12-9(19(23)24)5-8(18(21)22)10(15)13(12)16-7/h2-5H,15H2,1H3
InChIKeyXCRMJIVOWGJEEF-UHFFFAOYSA-N
MW343.26 g/mol
LogP1.97
Rot. Bonds3

About methyl 6-amino-7,9-dinitrophenazine-1-carboxylate

methyl 6-amino-7,9-dinitrophenazine-1-carboxylate (PubChem CID 46188670) has the molecular formula C14H9N5O6 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 6-amino-7,9-dinitrophenazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-7,9-dinitrophenazine-1-carboxylate
PubChem CID46188670
Molecular FormulaC14H9N5O6
Molecular Weight343.26 g/mol
Exact Mass343.06
IUPAC Namemethyl 6-amino-7,9-dinitrophenazine-1-carboxylate
SMILESCOC(=O)c1cccc2nc3c(N)c([N+](=O)[O-])cc([N+](=O)[O-])c3nc12
InChIInChI=1S/C14H9N5O6/c1-25-14(20)6-3-2-4-7-11(6)17-12-9(19(23)24)5-8(18(21)22)10(15)13(12)16-7/h2-5H,15H2,1H3
InChIKeyXCRMJIVOWGJEEF-UHFFFAOYSA-N
XLogP1.97
TPSA164.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-7,9-dinitrophenazine-1-carboxylate?
The IUPAC name of methyl 6-amino-7,9-dinitrophenazine-1-carboxylate (CID 46188670) is methyl 6-amino-7,9-dinitrophenazine-1-carboxylate.
What is the SMILES notation for methyl 6-amino-7,9-dinitrophenazine-1-carboxylate?
The canonical SMILES for methyl 6-amino-7,9-dinitrophenazine-1-carboxylate is COC(=O)c1cccc2nc3c(N)c([N+](=O)[O-])cc([N+](=O)[O-])c3nc12.
What is the InChIKey of methyl 6-amino-7,9-dinitrophenazine-1-carboxylate?
The InChIKey is XCRMJIVOWGJEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O6/c1-25-14(20)6-3-2-4-7-11(6)17-12-9(19(23)24)5-8(18(21)22)10(15)13(12)16-7/h2-5H,15H2,1H3.
What are the key properties of methyl 6-amino-7,9-dinitrophenazine-1-carboxylate?
methyl 6-amino-7,9-dinitrophenazine-1-carboxylate has a molecular weight of 343.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-7,9-dinitrophenazine-1-carboxylate is sourced from PubChem (CID 46188670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).