4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile

C9H6N4O2 — CID 5296799

IUPAC4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O2/c1-12-8-2-6(4-10)7(5-11)3-9(8)13(14)15/h2-3,12H,1H3
InChIKeyXPZZOOGIGBGTSL-UHFFFAOYSA-N
MW202.17 g/mol
LogP1.38
Rot. Bonds2

About 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile

4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 5296799) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID5296799
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCNc1cc(C#N)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N4O2/c1-12-8-2-6(4-10)7(5-11)3-9(8)13(14)15/h2-3,12H,1H3
InChIKeyXPZZOOGIGBGTSL-UHFFFAOYSA-N
XLogP1.38
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-(4,5-dicyano-2-nitrophenyl)-3-methylbenzamide
CID 175232019
2-[4-(methylamino)-3-nitrophenyl]propanenitrile
CID 15558038
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
4-(1-adamantylmethylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 4920567
4-(methylamino)-3-nitrophenol
CID 22832045
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile (CID 5296799) is 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile is CNc1cc(C#N)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is XPZZOOGIGBGTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c1-12-8-2-6(4-10)7(5-11)3-9(8)13(14)15/h2-3,12H,1H3.
What are the key properties of 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile?
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 202.17 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 5296799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).