2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile

C19H18N6O2 — CID 3020191

IUPAC2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C19H18N6O2/c1-4-24(5-2)16-6-7-18(13(3)8-16)22-23-19-14(11-20)9-17(25(26)27)10-15(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+
InChIKeyHCOYTIPJLYJCDR-GHVJWSGMSA-N
MW362.39 g/mol
LogP4.91
Rot. Bonds6

About 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile

2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile (PubChem CID 3020191) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
PubChem CID3020191
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C19H18N6O2/c1-4-24(5-2)16-6-7-18(13(3)8-16)22-23-19-14(11-20)9-17(25(26)27)10-15(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+
InChIKeyHCOYTIPJLYJCDR-GHVJWSGMSA-N
XLogP4.91
TPSA118.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
The IUPAC name of 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile (CID 3020191) is 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile is CCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(C)c1.
What is the InChIKey of 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
The InChIKey is HCOYTIPJLYJCDR-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-4-24(5-2)16-6-7-18(13(3)8-16)22-23-19-14(11-20)9-17(25(26)27)10-15(19)12-21/h6-10H,4-5H2,1-3H3/b23-22+.
What are the key properties of 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile?
2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile has a molecular weight of 362.39 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 3020191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).