N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide

C18H17BrN4O5 — CID 135796257

IUPACN-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
SMILESO=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H17BrN4O5/c19-13-3-1-4-14(10-13)21-17(25)5-2-6-18(26)22-20-11-12-9-15(23(27)28)7-8-16(12)24/h1,3-4,7-11,24H,2,5-6H2,(H,21,25)(H,22,26)/b20-11-
InChIKeyMISVLKVZKXJZGF-JAIQZWGSSA-N
MW449.26 g/mol
LogP3.32
Rot. Bonds8

About N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide

N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide (PubChem CID 135796257) has the molecular formula C18H17BrN4O5 and a molecular weight of 449.26 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
PubChem CID135796257
Molecular FormulaC18H17BrN4O5
Molecular Weight449.26 g/mol
Exact Mass448.04
IUPAC NameN-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide
SMILESO=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H17BrN4O5/c19-13-3-1-4-14(10-13)21-17(25)5-2-6-18(26)22-20-11-12-9-15(23(27)28)7-8-16(12)24/h1,3-4,7-11,24H,2,5-6H2,(H,21,25)(H,22,26)/b20-11-
InChIKeyMISVLKVZKXJZGF-JAIQZWGSSA-N
XLogP3.32
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 53.32
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'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
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-(3-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 5190370
N-(3-bromophenyl)-4-(4-nitroanilino)butanamide
CID 29199698
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135627954
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(pentanoylamino)benzamide
CID 135678488
N'-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3-nitrophenyl)butanediamide
CID 5101307
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135560373
N-(2,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135560331
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromoanilino)acetamide
CID 4579074
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-phenyloxamide
CID 3817140

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide?
The IUPAC name of N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide (CID 135796257) is N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide.
What is the SMILES notation for N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide?
The canonical SMILES for N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide is O=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide?
The InChIKey is MISVLKVZKXJZGF-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H17BrN4O5/c19-13-3-1-4-14(10-13)21-17(25)5-2-6-18(26)22-20-11-12-9-15(23(27)28)7-8-16(12)24/h1,3-4,7-11,24H,2,5-6H2,(H,21,25)(H,22,26)/b20-11-.
What are the key properties of N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide?
N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide has a molecular weight of 449.26 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pentanediamide is sourced from PubChem (CID 135796257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).