3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide

C17H11BrN4O4 — CID 137172039

IUPAC3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])c2cccnc2c1O)c1cccc(Br)c1
InChIInChI=1S/C17H11BrN4O4/c18-12-4-1-3-10(7-12)17(24)21-20-9-11-8-14(22(25)26)13-5-2-6-19-15(13)16(11)23/h1-9,23H,(H,21,24)/b20-9-
InChIKeyDOHMYVQFUKELMB-UKWGHVSLSA-N
MW415.20 g/mol
LogP3.38
Rot. Bonds4

About 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide

3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide (PubChem CID 137172039) has the molecular formula C17H11BrN4O4 and a molecular weight of 415.20 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide
PubChem CID137172039
Molecular FormulaC17H11BrN4O4
Molecular Weight415.20 g/mol
Exact Mass414.00
IUPAC Name3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])c2cccnc2c1O)c1cccc(Br)c1
InChIInChI=1S/C17H11BrN4O4/c18-12-4-1-3-10(7-12)17(24)21-20-9-11-8-14(22(25)26)13-5-2-6-19-15(13)16(11)23/h1-9,23H,(H,21,24)/b20-9-
InChIKeyDOHMYVQFUKELMB-UKWGHVSLSA-N
XLogP3.38
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
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)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]-3-nitrobenzamide
CID 137172037
3-bromo-N-[(Z)-(5-chloro-8-hydroxyquinolin-7-yl)methylideneamino]benzamide
CID 137172026
3-bromo-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135905938
3-bromo-N-[(5-hydroxy-2-nitrophenyl)methylideneamino]benzamide
CID 71951588
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3503714
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
3-bromo-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579599
3-nitro-N-(quinolin-8-ylmethylideneamino)benzamide
CID 869572
7-bromo-5-nitroquinolin-8-ol
CID 14125599
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
3,5-dibromo-4-hydroxy-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 137076595
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide (CID 137172039) is 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide is O=C(N/N=C\c1cc([N+](=O)[O-])c2cccnc2c1O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide?
The InChIKey is DOHMYVQFUKELMB-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H11BrN4O4/c18-12-4-1-3-10(7-12)17(24)21-20-9-11-8-14(22(25)26)13-5-2-6-19-15(13)16(11)23/h1-9,23H,(H,21,24)/b20-9-.
What are the key properties of 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide?
3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide has a molecular weight of 415.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-(8-hydroxy-5-nitroquinolin-7-yl)methylideneamino]benzamide is sourced from PubChem (CID 137172039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).