(2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide

C10H9ClI2N4O2 — CID 90153262

IUPAC(2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide
SMILESN#Cc1ccc(N[C@@H](C(=O)NN)[C@H](O)I)c(I)c1Cl
InChIInChI=1S/C10H9ClI2N4O2/c11-6-4(3-14)1-2-5(7(6)12)16-8(9(13)18)10(19)17-15/h1-2,8-9,16,18H,15H2,(H,17,19)/t8-,9+/m1/s1
InChIKeyWOEFXRVQBUXZGY-BDAKNGLRSA-N
MW506.47 g/mol
LogP1.34
Rot. Bonds4

About (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide

(2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide (PubChem CID 90153262) has the molecular formula C10H9ClI2N4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide.

Molecular Properties

Compound Name(2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide
PubChem CID90153262
Molecular FormulaC10H9ClI2N4O2
Molecular Weight506.47 g/mol
Exact Mass505.85
IUPAC Name(2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide
SMILESN#Cc1ccc(N[C@@H](C(=O)NN)[C@H](O)I)c(I)c1Cl
InChIInChI=1S/C10H9ClI2N4O2/c11-6-4(3-14)1-2-5(7(6)12)16-8(9(13)18)10(19)17-15/h1-2,8-9,16,18H,15H2,(H,17,19)/t8-,9+/m1/s1
InChIKeyWOEFXRVQBUXZGY-BDAKNGLRSA-N
XLogP1.34
TPSA111.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
CID 90153277
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N-[(3R,4S)-3-(2,3-dichloro-4-cyanoanilino)-4-hydroxy-2-oxopentyl]benzamide
CID 58433626
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
CID 161054076
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
CID 77166003
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide?
The IUPAC name of (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide (CID 90153262) is (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide.
What is the SMILES notation for (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide?
The canonical SMILES for (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide is N#Cc1ccc(N[C@@H](C(=O)NN)[C@H](O)I)c(I)c1Cl.
What is the InChIKey of (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide?
The InChIKey is WOEFXRVQBUXZGY-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H9ClI2N4O2/c11-6-4(3-14)1-2-5(7(6)12)16-8(9(13)18)10(19)17-15/h1-2,8-9,16,18H,15H2,(H,17,19)/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide?
(2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide has a molecular weight of 506.47 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3-chloro-4-cyano-2-iodoanilino)-3-hydroxy-3-iodopropanehydrazide is sourced from PubChem (CID 90153262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).