4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C14H9N5O8 — CID 169331377

IUPAC4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1c([N+](=O)[O-])cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9N5O8/c1-27-11-7(18(23)24)2-5(3-8(11)19(25)26)17-9(20)4-6-10(12(17)15)14(22)16-13(6)21/h2-4H,15H2,1H3,(H,16,21,22)
InChIKeyKHOSTFFUTVAAIL-UHFFFAOYSA-N
MW375.25 g/mol
LogP0.13
Rot. Bonds4

About 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331377) has the molecular formula C14H9N5O8 and a molecular weight of 375.25 g/mol. Its IUPAC name is 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331377
Molecular FormulaC14H9N5O8
Molecular Weight375.25 g/mol
Exact Mass375.05
IUPAC Name4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1c([N+](=O)[O-])cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9N5O8/c1-27-11-7(18(23)24)2-5(3-8(11)19(25)26)17-9(20)4-6-10(12(17)15)14(22)16-13(6)21/h2-4H,15H2,1H3,(H,16,21,22)
InChIKeyKHOSTFFUTVAAIL-UHFFFAOYSA-N
XLogP0.13
TPSA189.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(3-bromo-5-chloro-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328241
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
ethyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-nitrophenyl]carbamate
CID 169328647
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330079
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
4-amino-5-(4-bromo-2,3-dimethyl-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327237
4-amino-5-(4-hydroxy-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331593
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330838

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331377) is 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1c([N+](=O)[O-])cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is KHOSTFFUTVAAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O8/c1-27-11-7(18(23)24)2-5(3-8(11)19(25)26)17-9(20)4-6-10(12(17)15)14(22)16-13(6)21/h2-4H,15H2,1H3,(H,16,21,22).
What are the key properties of 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 375.25 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).