N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide

C16H15BrN4O4 — CID 135579191

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1
InChIInChI=1S/C16H15BrN4O4/c1-10-3-2-4-12(5-10)18-9-15(22)20-19-8-11-6-13(21(24)25)7-14(17)16(11)23/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyPQISOSLGVQRRML-UFWORHAWSA-N
MW407.22 g/mol
LogP2.93
Rot. Bonds6

About N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide (PubChem CID 135579191) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
PubChem CID135579191
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1
InChIInChI=1S/C16H15BrN4O4/c1-10-3-2-4-12(5-10)18-9-15(22)20-19-8-11-6-13(21(24)25)7-14(17)16(11)23/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyPQISOSLGVQRRML-UFWORHAWSA-N
XLogP2.93
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 52.93
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

N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296
N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 4030750
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 143033660
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
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135752411
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 5213050

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide (CID 135579191) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide is Cc1cccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The InChIKey is PQISOSLGVQRRML-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-10-3-2-4-12(5-10)18-9-15(22)20-19-8-11-6-13(21(24)25)7-14(17)16(11)23/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide has a molecular weight of 407.22 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide is sourced from PubChem (CID 135579191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).