3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid

C15H8N4O6 — CID 118571947

IUPAC3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid
SMILESN#Cc1cccc([N+](=O)[O-])c1C#N.O=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H3N3O2.C7H5NO4/c9-4-6-2-1-3-8(11(12)13)7(6)5-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-3H;1-4H,(H,9,10)
InChIKeyFHUDZIWBEHNSLD-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.63
Rot. Bonds3

About 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid

3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid (PubChem CID 118571947) has the molecular formula C15H8N4O6 and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid.

Molecular Properties

Compound Name3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid
PubChem CID118571947
Molecular FormulaC15H8N4O6
Molecular Weight340.25 g/mol
Exact Mass340.04
IUPAC Name3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid
SMILESN#Cc1cccc([N+](=O)[O-])c1C#N.O=C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H3N3O2.C7H5NO4/c9-4-6-2-1-3-8(11(12)13)7(6)5-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-3H;1-4H,(H,9,10)
InChIKeyFHUDZIWBEHNSLD-UHFFFAOYSA-N
XLogP2.63
TPSA171.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

benzamide;3-nitrobenzoic acid
CID 139144379
4-(3-nitrobenzoyl)benzoic acid
CID 803392
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
2-cyano-4-nitrobenzoic acid
CID 14468708
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
3-(3-nitrophenyl)-3-oxo-2-phenylpropanenitrile
CID 43156671
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195

Frequently Asked Questions

What is the IUPAC name of 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid?
The IUPAC name of 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid (CID 118571947) is 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid.
What is the SMILES notation for 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid?
The canonical SMILES for 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid is N#Cc1cccc([N+](=O)[O-])c1C#N.O=C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid?
The InChIKey is FHUDZIWBEHNSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3N3O2.C7H5NO4/c9-4-6-2-1-3-8(11(12)13)7(6)5-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-3H;1-4H,(H,9,10).
What are the key properties of 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid?
3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid has a molecular weight of 340.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrobenzene-1,2-dicarbonitrile;3-nitrobenzoic acid is sourced from PubChem (CID 118571947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).