2,4-diformyl-5-nitrobenzonitrile

C9H4N2O4 — CID 170996405

IUPAC2,4-diformyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(C=O)cc1C=O
InChIInChI=1S/C9H4N2O4/c10-3-6-2-9(11(14)15)8(5-13)1-7(6)4-12/h1-2,4-5H
InChIKeyPMELCOWZFICGFN-UHFFFAOYSA-N
MW204.14 g/mol
LogP1.09
Rot. Bonds3

About 2,4-diformyl-5-nitrobenzonitrile

2,4-diformyl-5-nitrobenzonitrile (PubChem CID 170996405) has the molecular formula C9H4N2O4 and a molecular weight of 204.14 g/mol. Its IUPAC name is 2,4-diformyl-5-nitrobenzonitrile.

Molecular Properties

Compound Name2,4-diformyl-5-nitrobenzonitrile
PubChem CID170996405
Molecular FormulaC9H4N2O4
Molecular Weight204.14 g/mol
Exact Mass204.02
IUPAC Name2,4-diformyl-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(C=O)cc1C=O
InChIInChI=1S/C9H4N2O4/c10-3-6-2-9(11(14)15)8(5-13)1-7(6)4-12/h1-2,4-5H
InChIKeyPMELCOWZFICGFN-UHFFFAOYSA-N
XLogP1.09
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.14
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(E)-3-(4-cyano-5-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018271
2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
CID 171018593
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
4-hydroxy-2,5-dinitrobenzaldehyde
CID 118176049
methyl 5-cyano-4-formyl-2-nitrobenzoate
CID 134647355
5-(2-chloroacetyl)-2-formyl-4-nitrobenzonitrile
CID 171019695
2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
CID 171013781
3-nitronaphthalene-2-carbaldehyde
CID 12069028
2-chlorobenzaldehyde;2-nitrobenzonitrile
CID 87358266
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
4-bromo-5-chloro-2-nitrobenzaldehyde
CID 15366549

Frequently Asked Questions

What is the IUPAC name of 2,4-diformyl-5-nitrobenzonitrile?
The IUPAC name of 2,4-diformyl-5-nitrobenzonitrile (CID 170996405) is 2,4-diformyl-5-nitrobenzonitrile.
What is the SMILES notation for 2,4-diformyl-5-nitrobenzonitrile?
The canonical SMILES for 2,4-diformyl-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(C=O)cc1C=O.
What is the InChIKey of 2,4-diformyl-5-nitrobenzonitrile?
The InChIKey is PMELCOWZFICGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O4/c10-3-6-2-9(11(14)15)8(5-13)1-7(6)4-12/h1-2,4-5H.
What are the key properties of 2,4-diformyl-5-nitrobenzonitrile?
2,4-diformyl-5-nitrobenzonitrile has a molecular weight of 204.14 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diformyl-5-nitrobenzonitrile is sourced from PubChem (CID 170996405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).