5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde

C18H17N3O5 — CID 142865284

IUPAC5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
SMILESCNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1ccc(OC)cc1O
InChIInChI=1S/C9H8N2O2.C9H9NO3/c1-11-8-3-2-6(5-10)4-7(8)9(12)13;1-13-6-2-3-7(8(10)5-11)9(12)4-6/h2-4,11H,1H3,(H,12,13);2-5,10,12H,1H3/b;10-8+
InChIKeyZVXSKXSRAFWSLJ-GIJXAKAHSA-N
MW355.35 g/mol
LogP2.27
Rot. Bonds5

About 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde

5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde (PubChem CID 142865284) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde.

Molecular Properties

Compound Name5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
PubChem CID142865284
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
SMILESCNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1ccc(OC)cc1O
InChIInChI=1S/C9H8N2O2.C9H9NO3/c1-11-8-3-2-6(5-10)4-7(8)9(12)13;1-13-6-2-3-7(8(10)5-11)9(12)4-6/h2-4,11H,1H3,(H,12,13);2-5,10,12H,1H3/b;10-8+
InChIKeyZVXSKXSRAFWSLJ-GIJXAKAHSA-N
XLogP2.27
TPSA143.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
CID 142865493
5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate
CID 142865136
4-cyano-2-(methylamino)benzoic acid
CID 130869011
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
2-[4-cyano-2-(methylamino)phenyl]-2-iminoacetic acid
CID 155374150
N-(4-cyanophenyl)-2-hydroxy-4-methoxy-N-methylbenzamide
CID 62980842
5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865289

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde?
The IUPAC name of 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde (CID 142865284) is 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde.
What is the SMILES notation for 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde?
The canonical SMILES for 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde is CNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1ccc(OC)cc1O.
What is the InChIKey of 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde?
The InChIKey is ZVXSKXSRAFWSLJ-GIJXAKAHSA-N. The full InChI is InChI=1S/C9H8N2O2.C9H9NO3/c1-11-8-3-2-6(5-10)4-7(8)9(12)13;1-13-6-2-3-7(8(10)5-11)9(12)4-6/h2-4,11H,1H3,(H,12,13);2-5,10,12H,1H3/b;10-8+.
What are the key properties of 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde?
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde has a molecular weight of 355.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde is sourced from PubChem (CID 142865284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).