[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide

C12H10N3O4- — CID 135796946

IUPAC[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide
SMILESCCOC(=O)C(=C=[N-])/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C12H10N3O4/c1-2-19-12(18)10(7-13)15-14-9-6-4-3-5-8(9)11(16)17/h3-6H,2H2,1H3,(H,16,17)/q-1/b15-14+
InChIKeyPLRCKWZMBVAYPT-CCEZHUSRSA-N
MW260.23 g/mol
LogP2.15
Rot. Bonds5

About [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide

[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide (PubChem CID 135796946) has the molecular formula C12H10N3O4- and a molecular weight of 260.23 g/mol. Its IUPAC name is [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide.

Molecular Properties

Compound Name[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide
PubChem CID135796946
Molecular FormulaC12H10N3O4-
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide
SMILESCCOC(=O)C(=C=[N-])/N=N/c1ccccc1C(=O)O
InChIInChI=1S/C12H10N3O4/c1-2-19-12(18)10(7-13)15-14-9-6-4-3-5-8(9)11(16)17/h3-6H,2H2,1H3,(H,16,17)/q-1/b15-14+
InChIKeyPLRCKWZMBVAYPT-CCEZHUSRSA-N
XLogP2.15
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-ethoxy-1-hydroxy-3-oxo-1-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 135522208
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
ethane;2-[(5-ethoxy-5-oxopentan-2-ylidene)amino]benzoic acid
CID 143804367
ethyl (E)-2-[(2-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135543149
ethyl (Z)-2-[(2-bromophenyl)diazenyl]-3-cyano-3-hydroxyprop-2-enoate
CID 138392027
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethyl benzoate;phthalic acid
CID 159584831
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl butanoate;phthalic acid
CID 175043682
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
ethyl (Z)-2-[[2-[2-[2-[2-[[(E)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]ethoxy]ethoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135480246

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide?
The IUPAC name of [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide (CID 135796946) is [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide.
What is the SMILES notation for [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide?
The canonical SMILES for [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide is CCOC(=O)C(=C=[N-])/N=N/c1ccccc1C(=O)O.
What is the InChIKey of [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide?
The InChIKey is PLRCKWZMBVAYPT-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H10N3O4/c1-2-19-12(18)10(7-13)15-14-9-6-4-3-5-8(9)11(16)17/h3-6H,2H2,1H3,(H,16,17)/q-1/b15-14+.
What are the key properties of [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide?
[2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide has a molecular weight of 260.23 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carboxyphenyl)diazenyl]-3-ethoxy-3-oxoprop-1-enylidene]azanide is sourced from PubChem (CID 135796946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).