3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide

C22H17N5O6 — CID 70294083

IUPAC3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide
SMILESN#Cc1cccc(C(=O)NC[C@H](C(=O)NNC(=O)c2ccco2)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H17N5O6/c23-12-14-3-1-4-16(11-14)20(28)24-13-18(15-6-8-17(9-7-15)27(31)32)21(29)25-26-22(30)19-5-2-10-33-19/h1-11,18H,13H2,(H,24,28)(H,25,29)(H,26,30)/t18-/m0/s1
InChIKeyOHECXJUDHHMMGL-SFHVURJKSA-N
MW447.41 g/mol
LogP2.03
Rot. Bonds7

About 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide

3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide (PubChem CID 70294083) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide
PubChem CID70294083
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC Name3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide
SMILESN#Cc1cccc(C(=O)NC[C@H](C(=O)NNC(=O)c2ccco2)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H17N5O6/c23-12-14-3-1-4-16(11-14)20(28)24-13-18(15-6-8-17(9-7-15)27(31)32)21(29)25-26-22(30)19-5-2-10-33-19/h1-11,18H,13H2,(H,24,28)(H,25,29)(H,26,30)/t18-/m0/s1
InChIKeyOHECXJUDHHMMGL-SFHVURJKSA-N
XLogP2.03
TPSA167.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-cyanobenzoyl)furan-2-carbohydrazide
CID 9477248
N'-(3-nitrobenzoyl)furan-2-carbohydrazide
CID 3127339
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
N-[2-(furan-2-yl)-2-methoxyethyl]-3-nitrobenzamide
CID 121145495
3-cyano-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281842
3-cyano-N-(2-hydroxy-3-phenylpropyl)benzamide
CID 56765259
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516
3-cyano-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 56765428
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 8961150
2-amino-3-[(3-cyanobenzoyl)amino]propanoic acid
CID 67154339
N-[3-[(4-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 1333464

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide?
The IUPAC name of 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide (CID 70294083) is 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide?
The canonical SMILES for 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide is N#Cc1cccc(C(=O)NC[C@H](C(=O)NNC(=O)c2ccco2)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide?
The InChIKey is OHECXJUDHHMMGL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17N5O6/c23-12-14-3-1-4-16(11-14)20(28)24-13-18(15-6-8-17(9-7-15)27(31)32)21(29)25-26-22(30)19-5-2-10-33-19/h1-11,18H,13H2,(H,24,28)(H,25,29)(H,26,30)/t18-/m0/s1.
What are the key properties of 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide?
3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide has a molecular weight of 447.41 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2R)-3-[2-(furan-2-carbonyl)hydrazinyl]-2-(4-nitrophenyl)-3-oxopropyl]benzamide is sourced from PubChem (CID 70294083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).