2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

C15H12Br2N4O4 — CID 137149865

IUPAC2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CNc1ccc(Br)cc1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H12Br2N4O4/c16-10-1-3-11(4-2-10)18-8-14(22)20-19-7-9-5-12(21(24)25)6-13(17)15(9)23/h1-7,18,23H,8H2,(H,20,22)/b19-7-
InChIKeyMDIMFCSIWIBWPY-GXHLCREISA-N
MW472.09 g/mol
LogP3.39
Rot. Bonds6

About 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 137149865) has the molecular formula C15H12Br2N4O4 and a molecular weight of 472.09 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID137149865
Molecular FormulaC15H12Br2N4O4
Molecular Weight472.09 g/mol
Exact Mass469.92
IUPAC Name2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CNc1ccc(Br)cc1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C15H12Br2N4O4/c16-10-1-3-11(4-2-10)18-8-14(22)20-19-7-9-5-12(21(24)25)6-13(17)15(9)23/h1-7,18,23H,8H2,(H,20,22)/b19-7-
InChIKeyMDIMFCSIWIBWPY-GXHLCREISA-N
XLogP3.39
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.09
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135579191
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromoanilino)acetamide
CID 4579074
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135579099
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 143033660
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135737263
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 137149865) is 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is O=C(CNc1ccc(Br)cc1)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is MDIMFCSIWIBWPY-GXHLCREISA-N. The full InChI is InChI=1S/C15H12Br2N4O4/c16-10-1-3-11(4-2-10)18-8-14(22)20-19-7-9-5-12(21(24)25)6-13(17)15(9)23/h1-7,18,23H,8H2,(H,20,22)/b19-7-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 472.09 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 137149865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).