3-amino-4,5-dinitrobenzamide

C7H6N4O5 — CID 131501988

IUPAC3-amino-4,5-dinitrobenzamide
SMILESNC(=O)c1cc(N)c([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H6N4O5/c8-4-1-3(7(9)12)2-5(10(13)14)6(4)11(15)16/h1-2H,8H2,(H2,9,12)
InChIKeyVNUARPPPYRGDDV-UHFFFAOYSA-N
MW226.15 g/mol
LogP0.18
Rot. Bonds3

About 3-amino-4,5-dinitrobenzamide

3-amino-4,5-dinitrobenzamide (PubChem CID 131501988) has the molecular formula C7H6N4O5 and a molecular weight of 226.15 g/mol. Its IUPAC name is 3-amino-4,5-dinitrobenzamide.

Molecular Properties

Compound Name3-amino-4,5-dinitrobenzamide
PubChem CID131501988
Molecular FormulaC7H6N4O5
Molecular Weight226.15 g/mol
Exact Mass226.03
IUPAC Name3-amino-4,5-dinitrobenzamide
SMILESNC(=O)c1cc(N)c([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C7H6N4O5/c8-4-1-3(7(9)12)2-5(10(13)14)6(4)11(15)16/h1-2H,8H2,(H2,9,12)
InChIKeyVNUARPPPYRGDDV-UHFFFAOYSA-N
XLogP0.18
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4,5-dinitrobenzene-1,3-diamine
CID 22168448
4-fluoro-3-methyl-5-nitrobenzamide
CID 118821864
3,5-dichloro-4-nitrobenzamide
CID 121228420
4-chloro-3-hydroxy-5-nitrobenzamide;molecular hydrogen
CID 176693426
3,5-dinitrobenzamide;hydrochloride
CID 172864761
2-amino-4,5-dinitrobenzamide
CID 119012907
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880
3-fluoro-4-nitrobenzamide
CID 11423967
ethane;4-methyl-3-nitrobenzamide
CID 143806264
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
3-fluoro-4-nitrobenzamide;urea
CID 162262537
3-iodo-5-methoxy-4-nitrobenzamide
CID 171011941

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dinitrobenzamide?
The IUPAC name of 3-amino-4,5-dinitrobenzamide (CID 131501988) is 3-amino-4,5-dinitrobenzamide.
What is the SMILES notation for 3-amino-4,5-dinitrobenzamide?
The canonical SMILES for 3-amino-4,5-dinitrobenzamide is NC(=O)c1cc(N)c([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-4,5-dinitrobenzamide?
The InChIKey is VNUARPPPYRGDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O5/c8-4-1-3(7(9)12)2-5(10(13)14)6(4)11(15)16/h1-2H,8H2,(H2,9,12).
What are the key properties of 3-amino-4,5-dinitrobenzamide?
3-amino-4,5-dinitrobenzamide has a molecular weight of 226.15 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dinitrobenzamide is sourced from PubChem (CID 131501988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).