4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C18H17ClN4O6 — CID 3330849

IUPAC4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C=NNC(=O)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O6/c1-28-15-8-16(29-2)14(23(26)27)7-12(15)9-21-22-17(24)10-20-18(25)11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyNEMAEGBITJLGER-UHFFFAOYSA-N
MW420.81 g/mol
LogP2.15
Rot. Bonds8

About 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 3330849) has the molecular formula C18H17ClN4O6 and a molecular weight of 420.81 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID3330849
Molecular FormulaC18H17ClN4O6
Molecular Weight420.81 g/mol
Exact Mass420.08
IUPAC Name4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C=NNC(=O)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN4O6/c1-28-15-8-16(29-2)14(23(26)27)7-12(15)9-21-22-17(24)10-20-18(25)11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3,(H,20,25)(H,22,24)
InChIKeyNEMAEGBITJLGER-UHFFFAOYSA-N
XLogP2.15
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

4-chloro-N-[2-[(2Z)-2-[(4-methoxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6062749
N-[2-[(2Z)-2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 6110543
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
2-anilino-N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]acetamide
CID 126393565
4-fluoro-N-[2-oxo-2-[2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 3714352
N-[2-[(2E)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylbenzamide
CID 6877091
4-chloro-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 5061249
4-chloro-N-[2-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3946515
N-[2-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 135842048
2-methoxy-N-[2-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4007452
1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508738
4-chloro-N-[2-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6172797

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 3330849) is 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is COc1cc(OC)c([N+](=O)[O-])cc1C=NNC(=O)CNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is NEMAEGBITJLGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O6/c1-28-15-8-16(29-2)14(23(26)27)7-12(15)9-21-22-17(24)10-20-18(25)11-3-5-13(19)6-4-11/h3-9H,10H2,1-2H3,(H,20,25)(H,22,24).
What are the key properties of 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 420.81 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-[(2,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3330849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).