N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

C17H15BrN4O5 — CID 135420190

IUPACN-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H15BrN4O5/c18-12-2-1-3-13(9-12)20-16(24)6-7-17(25)21-19-10-11-8-14(22(26)27)4-5-15(11)23/h1-5,8-10,23H,6-7H2,(H,20,24)(H,21,25)/b19-10+
InChIKeyHATIXLAUWNRAJZ-VXLYETTFSA-N
MW435.23 g/mol
LogP2.93
Rot. Bonds7

About N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (PubChem CID 135420190) has the molecular formula C17H15BrN4O5 and a molecular weight of 435.23 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
PubChem CID135420190
Molecular FormulaC17H15BrN4O5
Molecular Weight435.23 g/mol
Exact Mass434.02
IUPAC NameN-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C17H15BrN4O5/c18-12-2-1-3-13(9-12)20-16(24)6-7-17(25)21-19-10-11-8-14(22(26)27)4-5-15(11)23/h1-5,8-10,23H,6-7H2,(H,20,24)(H,21,25)/b19-10+
InChIKeyHATIXLAUWNRAJZ-VXLYETTFSA-N
XLogP2.93
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
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-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
CID 135796257
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
2-(3-bromophenoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4216136
N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide
CID 5101307
N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135560331
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135627954
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromoanilino)acetamide
CID 4579074
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 135678488
2-cyano-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135715830

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (CID 135420190) is N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is HATIXLAUWNRAJZ-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15BrN4O5/c18-12-2-1-3-13(9-12)20-16(24)6-7-17(25)21-19-10-11-8-14(22(26)27)4-5-15(11)23/h1-5,8-10,23H,6-7H2,(H,20,24)(H,21,25)/b19-10+.
What are the key properties of N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 435.23 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135420190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).