N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide

C17H12N4O5 — CID 54750096

IUPACN'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESN#CC(C(=O)NNC(=O)c1ccccc1)=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O5/c18-10-14(15(22)11-6-8-13(9-7-11)21(25)26)17(24)20-19-16(23)12-4-2-1-3-5-12/h1-9,22H,(H,19,23)(H,20,24)
InChIKeyLBGAOEAROXZASN-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.85
Rot. Bonds4

About N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide

N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide (PubChem CID 54750096) has the molecular formula C17H12N4O5 and a molecular weight of 352.31 g/mol. Its IUPAC name is N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
PubChem CID54750096
Molecular FormulaC17H12N4O5
Molecular Weight352.31 g/mol
Exact Mass352.08
IUPAC NameN'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
SMILESN#CC(C(=O)NNC(=O)c1ccccc1)=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N4O5/c18-10-14(15(22)11-6-8-13(9-7-11)21(25)26)17(24)20-19-16(23)12-4-2-1-3-5-12/h1-9,22H,(H,19,23)(H,20,24)
InChIKeyLBGAOEAROXZASN-UHFFFAOYSA-N
XLogP1.85
TPSA145.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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

(Z)-2-cyano-N-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54706148
N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide
CID 56697368
(Z)-2-cyano-N-(2,5-dioxopyrrolidin-1-yl)-3-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 54714326
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
ethyl (Z)-2-cyano-3-hydroxy-3-[4-[(4-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 54677749
N'-benzoyl-2-hydroxy-5-nitrobenzohydrazide
CID 3351512
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
4-fluoro-N'-[1-(4-nitrophenyl)ethenyl]benzohydrazide
CID 3644103
4-nitro-N'-(2-oxo-2-pyrrolidin-1-ylacetyl)benzohydrazide
CID 17386597
N'-(1,2,2-tricyanoethenyl)benzohydrazide
CID 569500

Frequently Asked Questions

What is the IUPAC name of N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
The IUPAC name of N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide (CID 54750096) is N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide.
What is the SMILES notation for N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
The canonical SMILES for N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide is N#CC(C(=O)NNC(=O)c1ccccc1)=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
The InChIKey is LBGAOEAROXZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O5/c18-10-14(15(22)11-6-8-13(9-7-11)21(25)26)17(24)20-19-16(23)12-4-2-1-3-5-12/h1-9,22H,(H,19,23)(H,20,24).
What are the key properties of N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide?
N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide has a molecular weight of 352.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-3-hydroxy-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 54750096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).