2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C16H15BrN4O5 — CID 135411352

IUPAC2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2ccc(Br)cc2)c1O
InChIInChI=1S/C16H15BrN4O5/c1-26-14-7-13(21(24)25)6-10(16(14)23)8-19-20-15(22)9-18-12-4-2-11(17)3-5-12/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyNXOMOYDBBCETBK-UFWORHAWSA-N
MW423.22 g/mol
LogP2.63
Rot. Bonds7

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

2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135411352) has the molecular formula C16H15BrN4O5 and a molecular weight of 423.22 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135411352
Molecular FormulaC16H15BrN4O5
Molecular Weight423.22 g/mol
Exact Mass422.02
IUPAC Name2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2ccc(Br)cc2)c1O
InChIInChI=1S/C16H15BrN4O5/c1-26-14-7-13(21(24)25)6-10(16(14)23)8-19-20-15(22)9-18-12-4-2-11(17)3-5-12/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyNXOMOYDBBCETBK-UFWORHAWSA-N
XLogP2.63
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135411352) is 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2ccc(Br)cc2)c1O.
What is the InChIKey of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is NXOMOYDBBCETBK-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15BrN4O5/c1-26-14-7-13(21(24)25)6-10(16(14)23)8-19-20-15(22)9-18-12-4-2-11(17)3-5-12/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+.
What are the key properties of 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 423.22 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135411352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).