2,7-diamino-3,6-dinitrofluoren-9-one

C13H8N4O5 — CID 88596221

IUPAC2,7-diamino-3,6-dinitrofluoren-9-one
SMILESNc1cc2c(cc1[N+](=O)[O-])-c1cc([N+](=O)[O-])c(N)cc1C2=O
InChIInChI=1S/C13H8N4O5/c14-9-1-7-5(3-11(9)16(19)20)6-4-12(17(21)22)10(15)2-8(6)13(7)18/h1-4H,14-15H2
InChIKeyHBUBUMDZCADMMX-UHFFFAOYSA-N
MW300.23 g/mol
LogP1.88
Rot. Bonds2

About 2,7-diamino-3,6-dinitrofluoren-9-one

2,7-diamino-3,6-dinitrofluoren-9-one (PubChem CID 88596221) has the molecular formula C13H8N4O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is 2,7-diamino-3,6-dinitrofluoren-9-one.

Molecular Properties

Compound Name2,7-diamino-3,6-dinitrofluoren-9-one
PubChem CID88596221
Molecular FormulaC13H8N4O5
Molecular Weight300.23 g/mol
Exact Mass300.05
IUPAC Name2,7-diamino-3,6-dinitrofluoren-9-one
SMILESNc1cc2c(cc1[N+](=O)[O-])-c1cc([N+](=O)[O-])c(N)cc1C2=O
InChIInChI=1S/C13H8N4O5/c14-9-1-7-5(3-11(9)16(19)20)6-4-12(17(21)22)10(15)2-8(6)13(7)18/h1-4H,14-15H2
InChIKeyHBUBUMDZCADMMX-UHFFFAOYSA-N
XLogP1.88
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2,7-diamino-3,6-dinitrofluoren-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-6-nitro-2-propan-2-ylisoindole-1,3-dione
CID 66690274
5-amino-2,4-dinitrobenzenethiol
CID 88541379
2-bromo-3-nitroanthracene-9,10-dione
CID 154224739
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
2,8-dinitrodibenzothiophene-3,7-diamine
CID 88898497
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-amino-2-fluoro-5-nitrobenzoate
CID 59785336
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
3,7-dinitro-9,10-dihydrophenanthren-2-amine
CID 625211
2,4-dinitroaniline;sulfuric acid
CID 174852217
5-nitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen-4-amine
CID 23660786
7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
CID 165113923

Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-3,6-dinitrofluoren-9-one?
The IUPAC name of 2,7-diamino-3,6-dinitrofluoren-9-one (CID 88596221) is 2,7-diamino-3,6-dinitrofluoren-9-one.
What is the SMILES notation for 2,7-diamino-3,6-dinitrofluoren-9-one?
The canonical SMILES for 2,7-diamino-3,6-dinitrofluoren-9-one is Nc1cc2c(cc1[N+](=O)[O-])-c1cc([N+](=O)[O-])c(N)cc1C2=O.
What is the InChIKey of 2,7-diamino-3,6-dinitrofluoren-9-one?
The InChIKey is HBUBUMDZCADMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O5/c14-9-1-7-5(3-11(9)16(19)20)6-4-12(17(21)22)10(15)2-8(6)13(7)18/h1-4H,14-15H2.
What are the key properties of 2,7-diamino-3,6-dinitrofluoren-9-one?
2,7-diamino-3,6-dinitrofluoren-9-one has a molecular weight of 300.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-3,6-dinitrofluoren-9-one is sourced from PubChem (CID 88596221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).