1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one

C9H10N4O5 — CID 123844151

IUPAC1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one
SMILESCCC(=O)c1c(N)c(N)cc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O5/c1-2-6(14)7-8(11)4(10)3-5(12(15)16)9(7)13(17)18/h3H,2,10-11H2,1H3
InChIKeyOJTUKZVCDLXXAG-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.26
Rot. Bonds4

About 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one

1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one (PubChem CID 123844151) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one
PubChem CID123844151
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one
SMILESCCC(=O)c1c(N)c(N)cc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O5/c1-2-6(14)7-8(11)4(10)3-5(12(15)16)9(7)13(17)18/h3H,2,10-11H2,1H3
InChIKeyOJTUKZVCDLXXAG-UHFFFAOYSA-N
XLogP1.26
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.26
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 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-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

1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
3-amino-4,5-dinitrobenzamide
CID 131501988
4,5-dinitrobenzene-1,3-diamine
CID 22168448
1-(2-amino-4-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171023026
1-(3-chloro-2,4-dinitrophenyl)propan-1-one
CID 174987779
2-nitroaniline;propanoic acid
CID 175475481
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205
1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
CID 154107441
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
sodium 3-carboxy-2-methyl-4,5-dinitrophenolate
CID 88791024

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one?
The IUPAC name of 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one (CID 123844151) is 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one.
What is the SMILES notation for 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one?
The canonical SMILES for 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one is CCC(=O)c1c(N)c(N)cc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one?
The InChIKey is OJTUKZVCDLXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O5/c1-2-6(14)7-8(11)4(10)3-5(12(15)16)9(7)13(17)18/h3H,2,10-11H2,1H3.
What are the key properties of 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one?
1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one has a molecular weight of 254.20 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-5,6-dinitrophenyl)propan-1-one is sourced from PubChem (CID 123844151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).