2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile

C18H13N7O4 — CID 71326822

IUPAC2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile
SMILESCCNc1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c2cccnc12
InChIInChI=1S/C18H13N7O4/c1-2-20-15-6-5-14(13-4-3-7-21-18(13)15)22-23-17-11(10-19)8-12(24(26)27)9-16(17)25(28)29/h3-9,20H,2H2,1H3/b23-22+
InChIKeyIQIMNMIDPPPECC-GHVJWSGMSA-N
MW391.35 g/mol
LogP4.77
Rot. Bonds6

About 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile

2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile (PubChem CID 71326822) has the molecular formula C18H13N7O4 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile
PubChem CID71326822
Molecular FormulaC18H13N7O4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile
SMILESCCNc1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c2cccnc12
InChIInChI=1S/C18H13N7O4/c1-2-20-15-6-5-14(13-4-3-7-21-18(13)15)22-23-17-11(10-19)8-12(24(26)27)9-16(17)25(28)29/h3-9,20H,2H2,1H3/b23-22+
InChIKeyIQIMNMIDPPPECC-GHVJWSGMSA-N
XLogP4.77
TPSA159.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile?
The IUPAC name of 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile (CID 71326822) is 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile.
What is the SMILES notation for 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile?
The canonical SMILES for 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile is CCNc1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c2cccnc12.
What is the InChIKey of 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile?
The InChIKey is IQIMNMIDPPPECC-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H13N7O4/c1-2-20-15-6-5-14(13-4-3-7-21-18(13)15)22-23-17-11(10-19)8-12(24(26)27)9-16(17)25(28)29/h3-9,20H,2H2,1H3/b23-22+.
What are the key properties of 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile?
2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile has a molecular weight of 391.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(ethylamino)quinolin-5-yl]diazenyl]-3,5-dinitrobenzonitrile is sourced from PubChem (CID 71326822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).