N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C22H14BrN3O5 — CID 4036046

IUPACN-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cc2ccccc2cc1O
InChIInChI=1S/C22H14BrN3O5/c23-19-11-15(26(29)30)5-7-17(19)21-8-6-16(31-21)12-24-25-22(28)18-9-13-3-1-2-4-14(13)10-20(18)27/h1-12,27H,(H,25,28)
InChIKeyNVTGGHOGQWMIJU-UHFFFAOYSA-N
MW480.27 g/mol
LogP5.24
Rot. Bonds5

About N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 4036046) has the molecular formula C22H14BrN3O5 and a molecular weight of 480.27 g/mol. Its IUPAC name is N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID4036046
Molecular FormulaC22H14BrN3O5
Molecular Weight480.27 g/mol
Exact Mass479.01
IUPAC NameN-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cc2ccccc2cc1O
InChIInChI=1S/C22H14BrN3O5/c23-19-11-15(26(29)30)5-7-17(19)21-8-6-16(31-21)12-24-25-22(28)18-9-13-3-1-2-4-14(13)10-20(18)27/h1-12,27H,(H,25,28)
InChIKeyNVTGGHOGQWMIJU-UHFFFAOYSA-N
XLogP5.24
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', '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-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
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-bromofuran-2-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3483868
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
3-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3101754
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
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-amino-N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 75123915
N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3104265
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 4036046) is N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is O=C(NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1cc2ccccc2cc1O.
What is the InChIKey of N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is NVTGGHOGQWMIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O5/c23-19-11-15(26(29)30)5-7-17(19)21-8-6-16(31-21)12-24-25-22(28)18-9-13-3-1-2-4-14(13)10-20(18)27/h1-12,27H,(H,25,28).
What are the key properties of N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 480.27 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 4036046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).