N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide

C16H12Br2N4O5 — CID 126270832

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
SMILESNC(=O)COc1c(Br)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H12Br2N4O5/c17-12-4-9(5-13(18)15(12)27-8-14(19)23)7-20-21-16(24)10-2-1-3-11(6-10)22(25)26/h1-7H,8H2,(H2,19,23)(H,21,24)/b20-7+
InChIKeyQWXDMYAUYHWFSW-IFRROFPPSA-N
MW500.10 g/mol
LogP2.75
Rot. Bonds7

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126270832) has the molecular formula C16H12Br2N4O5 and a molecular weight of 500.10 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126270832
Molecular FormulaC16H12Br2N4O5
Molecular Weight500.10 g/mol
Exact Mass497.92
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
SMILESNC(=O)COc1c(Br)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C16H12Br2N4O5/c17-12-4-9(5-13(18)15(12)27-8-14(19)23)7-20-21-16(24)10-2-1-3-11(6-10)22(25)26/h1-7H,8H2,(H2,19,23)(H,21,24)/b20-7+
InChIKeyQWXDMYAUYHWFSW-IFRROFPPSA-N
XLogP2.75
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.10
LogP ≤ 52.75
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-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
CID 126271262
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126262075
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide
CID 126273928
N-[(E)-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126257388
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126262860
N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126268728
N-[(E)-[3,5-dichloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126265636
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
N-[(E)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126271725
N-[(E)-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126259090

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide (CID 126270832) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide is NC(=O)COc1c(Br)cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is QWXDMYAUYHWFSW-IFRROFPPSA-N. The full InChI is InChI=1S/C16H12Br2N4O5/c17-12-4-9(5-13(18)15(12)27-8-14(19)23)7-20-21-16(24)10-2-1-3-11(6-10)22(25)26/h1-7H,8H2,(H2,19,23)(H,21,24)/b20-7+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 500.10 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126270832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).