6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione

C21H21ClN4O4 — CID 89258111

IUPAC6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C21H21ClN4O4/c1-4-20(27)21(28)10-11-25(5-2)15-6-8-18(14(3)12-15)23-24-19-9-7-16(26(29)30)13-17(19)22/h4,6-9,12-13H,1,5,10-11H2,2-3H3/b24-23+
InChIKeyJQQZTTHLNWSWBB-WCWDXBQESA-N
MW428.88 g/mol
LogP5.51
Rot. Bonds10

About 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione

6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione (PubChem CID 89258111) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione.

Molecular Properties

Compound Name6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
PubChem CID89258111
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
SMILESC=CC(=O)C(=O)CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C21H21ClN4O4/c1-4-20(27)21(28)10-11-25(5-2)15-6-8-18(14(3)12-15)23-24-19-9-7-16(26(29)30)13-17(19)22/h4,6-9,12-13H,1,5,10-11H2,2-3H3/b24-23+
InChIKeyJQQZTTHLNWSWBB-WCWDXBQESA-N
XLogP5.51
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.51
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': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
CID 58535875
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-N,3-dimethylaniline
CID 154532686
1-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]-6-(diethylamino)hexan-2-one
CID 58321209
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
5-(diethylamino)-2-[(2-hydroxy-5-nitrophenyl)diazenyl]phenol
CID 135608350
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
CID 89467896
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
4-[(2-chloro-4-nitrophenyl)diazenyl]-N,N-bis(2-methoxyethyl)aniline
CID 71320186

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione?
The IUPAC name of 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione (CID 89258111) is 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione.
What is the SMILES notation for 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione?
The canonical SMILES for 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione is C=CC(=O)C(=O)CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c(C)c1.
What is the InChIKey of 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione?
The InChIKey is JQQZTTHLNWSWBB-WCWDXBQESA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-4-20(27)21(28)10-11-25(5-2)15-6-8-18(14(3)12-15)23-24-19-9-7-16(26(29)30)13-17(19)22/h4,6-9,12-13H,1,5,10-11H2,2-3H3/b24-23+.
What are the key properties of 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione?
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione has a molecular weight of 428.88 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione is sourced from PubChem (CID 89258111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).