N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide

C22H17BrN4O5 — CID 126271040

IUPACN-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(COc1ccc(Br)cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1
InChIInChI=1S/C22H17BrN4O5/c23-17-9-10-20(32-14-21(28)25-18-6-2-1-3-7-18)16(11-17)13-24-26-22(29)15-5-4-8-19(12-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+
InChIKeyGSRLGJYVQMJWLU-ZMOGYAJESA-N
MW497.31 g/mol
LogP4.14
Rot. Bonds8

About N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126271040) has the molecular formula C22H17BrN4O5 and a molecular weight of 497.31 g/mol. Its IUPAC name is N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126271040
Molecular FormulaC22H17BrN4O5
Molecular Weight497.31 g/mol
Exact Mass496.04
IUPAC NameN-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(COc1ccc(Br)cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1
InChIInChI=1S/C22H17BrN4O5/c23-17-9-10-20(32-14-21(28)25-18-6-2-1-3-7-18)16(11-17)13-24-26-22(29)15-5-4-8-19(12-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+
InChIKeyGSRLGJYVQMJWLU-ZMOGYAJESA-N
XLogP4.14
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126257004
N-[(E)-[2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126272778
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126259090
4-(2-anilino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3694397
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-phenylacetamide
CID 19619525
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126265070
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 4265248
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126265636

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide (CID 126271040) is N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide is O=C(COc1ccc(Br)cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccccc1.
What is the InChIKey of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is GSRLGJYVQMJWLU-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H17BrN4O5/c23-17-9-10-20(32-14-21(28)25-18-6-2-1-3-7-18)16(11-17)13-24-26-22(29)15-5-4-8-19(12-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+.
What are the key properties of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 497.31 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126271040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).