N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C20H12BrN3O5 — CID 136665645

IUPACN-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H12BrN3O5/c21-15-7-11(8-16(19(15)25)24(27)28)10-22-23-20(26)18-9-14-13-4-2-1-3-12(13)5-6-17(14)29-18/h1-10,25H,(H,23,26)
InChIKeyWHPNHBLVYPPTRZ-UHFFFAOYSA-N
MW454.24 g/mol
LogP4.73
Rot. Bonds4

About N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 136665645) has the molecular formula C20H12BrN3O5 and a molecular weight of 454.24 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID136665645
Molecular FormulaC20H12BrN3O5
Molecular Weight454.24 g/mol
Exact Mass453.00
IUPAC NameN-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(O)c([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H12BrN3O5/c21-15-7-11(8-16(19(15)25)24(27)28)10-22-23-20(26)18-9-14-13-4-2-1-3-12(13)5-6-17(14)29-18/h1-10,25H,(H,23,26)
InChIKeyWHPNHBLVYPPTRZ-UHFFFAOYSA-N
XLogP4.73
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 6876488
N-[(E)-(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876424
N-[(3-bromo-4-methylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 1003012
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135606510
N-[[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 2721148
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876331
methyl 4-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]benzoate
CID 73254287
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 91970189
N-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173683
N-[(E)-(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876463
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876252

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 136665645) is N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is O=C(NN=Cc1cc(Br)c(O)c([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is WHPNHBLVYPPTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O5/c21-15-7-11(8-16(19(15)25)24(27)28)10-22-23-20(26)18-9-14-13-4-2-1-3-12(13)5-6-17(14)29-18/h1-10,25H,(H,23,26).
What are the key properties of N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 454.24 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 136665645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).