N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide

C18H11BrN4O7 — CID 96892341

IUPACN-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H11BrN4O7/c19-15-8-11(23(28)29)1-4-13(15)17-6-3-12(30-17)9-20-21-18(25)14-7-10(22(26)27)2-5-16(14)24/h1-9,24H,(H,21,25)/b20-9+
InChIKeyIITUVRSWWDBCHG-AWQFTUOYSA-N
MW475.21 g/mol
LogP3.99
Rot. Bonds6

About N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide

N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide (PubChem CID 96892341) has the molecular formula C18H11BrN4O7 and a molecular weight of 475.21 g/mol. Its IUPAC name is N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
PubChem CID96892341
Molecular FormulaC18H11BrN4O7
Molecular Weight475.21 g/mol
Exact Mass473.98
IUPAC NameN-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H11BrN4O7/c19-15-8-11(23(28)29)1-4-13(15)17-6-3-12(30-17)9-20-21-18(25)14-7-10(22(26)27)2-5-16(14)24/h1-9,24H,(H,21,25)/b20-9+
InChIKeyIITUVRSWWDBCHG-AWQFTUOYSA-N
XLogP3.99
TPSA161.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4036046
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126397426
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
CID 6154396
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
2-chloro-5-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126053844
2-chloro-4-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126050897
1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea
CID 18529994
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 137170315
2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126085997
2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1275206
4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 4685118

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?
The IUPAC name of N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide (CID 96892341) is N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide.
What is the SMILES notation for N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?
The canonical SMILES for N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide is O=C(N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?
The InChIKey is IITUVRSWWDBCHG-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H11BrN4O7/c19-15-8-11(23(28)29)1-4-13(15)17-6-3-12(30-17)9-20-21-18(25)14-7-10(22(26)27)2-5-16(14)24/h1-9,24H,(H,21,25)/b20-9+.
What are the key properties of N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide?
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide has a molecular weight of 475.21 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 96892341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).