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

C16H12Br2N4O5 — CID 126271262

IUPACN-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
SMILESNC(=O)COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Br2N4O5/c17-11-4-10(15(13(18)6-11)27-8-14(19)23)7-20-21-16(24)9-2-1-3-12(5-9)22(25)26/h1-7H,8H2,(H2,19,23)(H,21,24)/b20-7+
InChIKeyNPOODUNCXJMVRZ-IFRROFPPSA-N
MW500.10 g/mol
LogP2.75
Rot. Bonds7

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

N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126271262) has the molecular formula C16H12Br2N4O5 and a molecular weight of 500.10 g/mol. Its IUPAC name is N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
PubChem CID126271262
Molecular FormulaC16H12Br2N4O5
Molecular Weight500.10 g/mol
Exact Mass497.92
IUPAC NameN-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
SMILESNC(=O)COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12Br2N4O5/c17-11-4-10(15(13(18)6-11)27-8-14(19)23)7-20-21-16(24)9-2-1-3-12(5-9)22(25)26/h1-7H,8H2,(H2,19,23)(H,21,24)/b20-7+
InChIKeyNPOODUNCXJMVRZ-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)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide
CID 126270832
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 96884567
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137122752
N-[(E)-[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126329596
N-[(E)-[3,5-dibromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126278480
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
CID 126271040
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 126262075
4-(2-amino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3828860
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-acetamido-N-[(3,5-dibromo-2-ethoxyphenyl)methylideneamino]benzamide
CID 4579243
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide
CID 126273928
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide (CID 126271262) is N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide is NC(=O)COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is NPOODUNCXJMVRZ-IFRROFPPSA-N. The full InChI is InChI=1S/C16H12Br2N4O5/c17-11-4-10(15(13(18)6-11)27-8-14(19)23)7-20-21-16(24)9-2-1-3-12(5-9)22(25)26/h1-7H,8H2,(H2,19,23)(H,21,24)/b20-7+.
What are the key properties of N-[(E)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide?
N-[(E)-[2-(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)-[2-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126271262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).