ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate

C19H15N3O6 — CID 54678151

IUPACethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H15N3O6/c1-2-28-19(25)16(11-20)17(23)12-6-8-14(9-7-12)21-18(24)13-4-3-5-15(10-13)22(26)27/h3-10,23H,2H2,1H3,(H,21,24)
InChIKeyHHYKIJAMJCEIST-UHFFFAOYSA-N
MW381.34 g/mol
LogP3.20
Rot. Bonds6

About ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate

ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate (PubChem CID 54678151) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate
PubChem CID54678151
Molecular FormulaC19H15N3O6
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Nameethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H15N3O6/c1-2-28-19(25)16(11-20)17(23)12-6-8-14(9-7-12)21-18(24)13-4-3-5-15(10-13)22(26)27/h3-10,23H,2H2,1H3,(H,21,24)
InChIKeyHHYKIJAMJCEIST-UHFFFAOYSA-N
XLogP3.20
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(3-methoxybenzoyl)amino]phenyl]prop-2-enoate
CID 54706147
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704
N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate (CID 54678151) is ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate is CCOC(=O)C(C#N)=C(O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate?
The InChIKey is HHYKIJAMJCEIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c1-2-28-19(25)16(11-20)17(23)12-6-8-14(9-7-12)21-18(24)13-4-3-5-15(10-13)22(26)27/h3-10,23H,2H2,1H3,(H,21,24).
What are the key properties of ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate?
ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate has a molecular weight of 381.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-hydroxy-3-[4-[(3-nitrobenzoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 54678151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).