2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate

C20H22N4O4 — CID 5044442

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N4O4/c1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h5-12H,2,4,13-14H2,1,3H3/b22-21+
InChIKeyMHYWMAUCJNDHPY-QURGRASLSA-N
MW382.42 g/mol
LogP4.96
Rot. Bonds9

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate (PubChem CID 5044442) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
PubChem CID5044442
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N4O4/c1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h5-12H,2,4,13-14H2,1,3H3/b22-21+
InChIKeyMHYWMAUCJNDHPY-QURGRASLSA-N
XLogP4.96
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate (CID 5044442) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
The InChIKey is MHYWMAUCJNDHPY-QURGRASLSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-4-23(13-14-28-20(25)15(2)3)18-9-5-16(6-10-18)21-22-17-7-11-19(12-8-17)24(26)27/h5-12H,2,4,13-14H2,1,3H3/b22-21+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 5044442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).