4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide

C19H16IN5O3 — CID 70671857

IUPAC4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide
SMILESCc1c(NC(CO)C(=O)NNC(=O)c2ccc(C#N)cc2)ccc(C#N)c1I
InChIInChI=1S/C19H16IN5O3/c1-11-15(7-6-14(9-22)17(11)20)23-16(10-26)19(28)25-24-18(27)13-4-2-12(8-21)3-5-13/h2-7,16,23,26H,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyIMIUHQZZJLWJDY-UHFFFAOYSA-N
MW489.27 g/mol
LogP1.58
Rot. Bonds5

About 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide

4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide (PubChem CID 70671857) has the molecular formula C19H16IN5O3 and a molecular weight of 489.27 g/mol. Its IUPAC name is 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide.

Molecular Properties

Compound Name4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide
PubChem CID70671857
Molecular FormulaC19H16IN5O3
Molecular Weight489.27 g/mol
Exact Mass489.03
IUPAC Name4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide
SMILESCc1c(NC(CO)C(=O)NNC(=O)c2ccc(C#N)cc2)ccc(C#N)c1I
InChIInChI=1S/C19H16IN5O3/c1-11-15(7-6-14(9-22)17(11)20)23-16(10-26)19(28)25-24-18(27)13-4-2-12(8-21)3-5-13/h2-7,16,23,26H,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyIMIUHQZZJLWJDY-UHFFFAOYSA-N
XLogP1.58
TPSA138.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.27
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 91308232
2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
CID 66980985
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
N'-[1-(4-cyanophenyl)ethenyl]-4-fluorobenzohydrazide
CID 2588432
4-cyano-N-(2-iodo-4-methylphenyl)benzamide
CID 53308928
4-cyano-N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 8880270
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide?
The IUPAC name of 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide (CID 70671857) is 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide.
What is the SMILES notation for 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide?
The canonical SMILES for 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide is Cc1c(NC(CO)C(=O)NNC(=O)c2ccc(C#N)cc2)ccc(C#N)c1I.
What is the InChIKey of 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide?
The InChIKey is IMIUHQZZJLWJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN5O3/c1-11-15(7-6-14(9-22)17(11)20)23-16(10-26)19(28)25-24-18(27)13-4-2-12(8-21)3-5-13/h2-7,16,23,26H,10H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide?
4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide has a molecular weight of 489.27 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N'-[2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxypropanoyl]benzohydrazide is sourced from PubChem (CID 70671857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).