(2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide

C18H19N3O6 — CID 9088847

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C18H19N3O6/c1-11-5-4-6-15(12(11)2)26-13(3)18(23)20-19-16(22)9-7-14-8-10-17(27-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)/b9-7+/t13-/m0/s1
InChIKeyZYBMGPAHLXJIAD-XOVSCCBYSA-N
MW373.37 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide

(2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide (PubChem CID 9088847) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide
PubChem CID9088847
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C18H19N3O6/c1-11-5-4-6-15(12(11)2)26-13(3)18(23)20-19-16(22)9-7-14-8-10-17(27-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)/b9-7+/t13-/m0/s1
InChIKeyZYBMGPAHLXJIAD-XOVSCCBYSA-N
XLogP2.43
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,2-dimethylpropanehydrazide
CID 43007803
N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
CID 55689685
2-(2,3-dimethylphenoxy)-N'-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]propanehydrazide
CID 43011951
4-fluoro-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 5411990
2-(3-bromophenoxy)-N'-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]propanehydrazide
CID 78783911
2-(2,3-dimethylphenoxy)-N-(2-nitrophenyl)propanamide
CID 53266753
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-methylcyclopropane-1-carbohydrazide
CID 51155331
N'-[2-(2,3-dimethylphenoxy)propanoyl]pentanehydrazide
CID 43004014
(2R)-2-(4-chlorophenoxy)-N'-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]propanehydrazide
CID 26250791
N'-[2-(2,3-dimethylphenoxy)propanoyl]hexanehydrazide
CID 43008320
N-(3,4-dimethoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 1223760
4-ethyl-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]benzohydrazide
CID 9088099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide (CID 9088847) is (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide is Cc1cccc(O[C@@H](C)C(=O)NNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide?
The InChIKey is ZYBMGPAHLXJIAD-XOVSCCBYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-11-5-4-6-15(12(11)2)26-13(3)18(23)20-19-16(22)9-7-14-8-10-17(27-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)/b9-7+/t13-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide?
(2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide has a molecular weight of 373.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide is sourced from PubChem (CID 9088847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).