2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate

C20H11BrN3O5- — CID 6876488

IUPAC2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H12BrN3O5/c21-13-7-12(19(25)16(8-13)24(27)28)10-22-23-20(26)18-9-15-14-4-2-1-3-11(14)5-6-17(15)29-18/h1-10,25H,(H,23,26)/p-1/b22-10+
InChIKeyNCTOYSKTPHNTIQ-LSHDLFTRSA-M
MW453.23 g/mol
LogP4.09
Rot. Bonds4

About 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate

2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate (PubChem CID 6876488) has the molecular formula C20H11BrN3O5- and a molecular weight of 453.23 g/mol. Its IUPAC name is 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
PubChem CID6876488
Molecular FormulaC20H11BrN3O5-
Molecular Weight453.23 g/mol
Exact Mass451.99
IUPAC Name2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
SMILESO=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H12BrN3O5/c21-13-7-12(19(25)16(8-13)24(27)28)10-22-23-20(26)18-9-15-14-4-2-1-3-11(14)5-6-17(15)29-18/h1-10,25H,(H,23,26)/p-1/b22-10+
InChIKeyNCTOYSKTPHNTIQ-LSHDLFTRSA-M
XLogP4.09
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 136665645
N-[(E)-benzylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 11995312
4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7083716
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 91970189
4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7353787
N-[(Z)-(2-methoxyphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5411631
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
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876252
N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5455678
N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 126176833

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
The IUPAC name of 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate (CID 6876488) is 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate.
What is the SMILES notation for 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
The canonical SMILES for 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate is O=C(N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
The InChIKey is NCTOYSKTPHNTIQ-LSHDLFTRSA-M. The full InChI is InChI=1S/C20H12BrN3O5/c21-13-7-12(19(25)16(8-13)24(27)28)10-22-23-20(26)18-9-15-14-4-2-1-3-11(14)5-6-17(15)29-18/h1-10,25H,(H,23,26)/p-1/b22-10+.
What are the key properties of 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate has a molecular weight of 453.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate is sourced from PubChem (CID 6876488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).