2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate

C21H22BrClN4O4 — CID 58535875

IUPAC2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Br)c(C)c1
InChIInChI=1S/C21H22BrClN4O4/c1-5-26(8-9-31-21(28)13(2)3)15-6-7-19(14(4)10-15)24-25-20-17(22)11-16(27(29)30)12-18(20)23/h6-7,10-12H,2,5,8-9H2,1,3-4H3/b25-24+
InChIKeyUMTHFVCIIKPCSC-OCOZRVBESA-N
MW509.79 g/mol
LogP6.68
Rot. Bonds9

About 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate

2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate (PubChem CID 58535875) has the molecular formula C21H22BrClN4O4 and a molecular weight of 509.79 g/mol. Its IUPAC name is 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
PubChem CID58535875
Molecular FormulaC21H22BrClN4O4
Molecular Weight509.79 g/mol
Exact Mass508.05
IUPAC Name2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Br)c(C)c1
InChIInChI=1S/C21H22BrClN4O4/c1-5-26(8-9-31-21(28)13(2)3)15-6-7-19(14(4)10-15)24-25-20-17(22)11-16(27(29)30)12-18(20)23/h6-7,10-12H,2,5,8-9H2,1,3-4H3/b25-24+
InChIKeyUMTHFVCIIKPCSC-OCOZRVBESA-N
XLogP6.68
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.79
LogP ≤ 56.68
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-ethyl-N,3-dimethylaniline
CID 154532686
6-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]hex-1-ene-3,4-dione
CID 89258111
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-methoxyphenyl]acetamide;N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[ethyl(methyl)amino]-4-methoxyphenyl]acetamide;N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 160939802
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
2-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol
CID 141406177
2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-(ethoxymethylamino)anilino]ethyl acetate
CID 89467896
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate (CID 58535875) is 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Br)c(C)c1.
What is the InChIKey of 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate?
The InChIKey is UMTHFVCIIKPCSC-OCOZRVBESA-N. The full InChI is InChI=1S/C21H22BrClN4O4/c1-5-26(8-9-31-21(28)13(2)3)15-6-7-19(14(4)10-15)24-25-20-17(22)11-16(27(29)30)12-18(20)23/h6-7,10-12H,2,5,8-9H2,1,3-4H3/b25-24+.
What are the key properties of 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate?
2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate has a molecular weight of 509.79 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 58535875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).