3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide

C16H12N6O8 — CID 87891854

IUPAC3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide
SMILESNC(=O)c1cccc(-c2c(C(N)=O)c(C(N)=O)cc([N+](=O)[O-])c2[N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C16H12N6O8/c17-13(23)6-3-1-2-5(9(6)15(19)25)10-11(16(20)26)7(14(18)24)4-8(21(27)28)12(10)22(29)30/h1-4H,(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26)
InChIKeyJRCZHRLUISTEKH-UHFFFAOYSA-N
MW416.31 g/mol
LogP-0.43
Rot. Bonds7

About 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide

3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide (PubChem CID 87891854) has the molecular formula C16H12N6O8 and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide
PubChem CID87891854
Molecular FormulaC16H12N6O8
Molecular Weight416.31 g/mol
Exact Mass416.07
IUPAC Name3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide
SMILESNC(=O)c1cccc(-c2c(C(N)=O)c(C(N)=O)cc([N+](=O)[O-])c2[N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C16H12N6O8/c17-13(23)6-3-1-2-5(9(6)15(19)25)10-11(16(20)26)7(14(18)24)4-8(21(27)28)12(10)22(29)30/h1-4H,(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26)
InChIKeyJRCZHRLUISTEKH-UHFFFAOYSA-N
XLogP-0.43
TPSA258.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-3-(2-nitrophenyl)benzamide
CID 87377878
5-chloro-3-iodo-2-nitrobenzamide
CID 171005064
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
2-nitro-3-sulfanylbenzamide
CID 151776475
2-nitro-6-phenylbenzamide
CID 139649407
3-[6-(2,3-dicarbamoylphenyl)naphthalen-2-yl]benzene-1,2-dicarboxamide
CID 151510869
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
2-(2,4,5-trimethyl-3-nitrophenyl)benzamide
CID 175308827
1-N-methyl-3-nitrobenzene-1,2-dicarboxamide
CID 156773626
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
2-amino-4,5-dinitrobenzamide
CID 119012907
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide?
The IUPAC name of 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide (CID 87891854) is 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide.
What is the SMILES notation for 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide?
The canonical SMILES for 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide is NC(=O)c1cccc(-c2c(C(N)=O)c(C(N)=O)cc([N+](=O)[O-])c2[N+](=O)[O-])c1C(N)=O.
What is the InChIKey of 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide?
The InChIKey is JRCZHRLUISTEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O8/c17-13(23)6-3-1-2-5(9(6)15(19)25)10-11(16(20)26)7(14(18)24)4-8(21(27)28)12(10)22(29)30/h1-4H,(H2,17,23)(H2,18,24)(H2,19,25)(H2,20,26).
What are the key properties of 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide?
3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide has a molecular weight of 416.31 g/mol, XLogP of -0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dicarbamoylphenyl)-4,5-dinitrobenzene-1,2-dicarboxamide is sourced from PubChem (CID 87891854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).