2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide

C17H11Cl2N3O4 — CID 133064909

IUPAC2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide
SMILESCc1cc([N+](=O)[O-])c2oc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2c1
InChIInChI=1S/C17H11Cl2N3O4/c1-9-4-10-6-12(26-16(10)15(5-9)22(24)25)8-20-21-17(23)13-3-2-11(18)7-14(13)19/h2-8H,1H3,(H,21,23)/b20-8+
InChIKeyJERSTHRQQZFVQH-DNTJNYDQSA-N
MW392.20 g/mol
LogP4.72
Rot. Bonds4

About 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide

2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide (PubChem CID 133064909) has the molecular formula C17H11Cl2N3O4 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide
PubChem CID133064909
Molecular FormulaC17H11Cl2N3O4
Molecular Weight392.20 g/mol
Exact Mass391.01
IUPAC Name2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide
SMILESCc1cc([N+](=O)[O-])c2oc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2c1
InChIInChI=1S/C17H11Cl2N3O4/c1-9-4-10-6-12(26-16(10)15(5-9)22(24)25)8-20-21-17(23)13-3-2-11(18)7-14(13)19/h2-8H,1H3,(H,21,23)/b20-8+
InChIKeyJERSTHRQQZFVQH-DNTJNYDQSA-N
XLogP4.72
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4-dichloro-N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 825585
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
2-chloro-4-methyl-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7373569
2-chloro-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-4-nitrobenzamide
CID 5413434
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
N-[(Z)-(5-bromofuran-2-yl)methylideneamino]-2,4-dichlorobenzamide
CID 126007261
1-[(2,4-dichlorobenzoyl)amino]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 73053560
N-[(Z)-(4-bromo-3-nitrophenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 7373616
2,4-dichloro-N-[(Z)-[5-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 6040520
2,4-dichloro-N-(ethylideneamino)benzamide
CID 3608480
4-chloro-2-hydroxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5412255
2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
CID 126117727

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide (CID 133064909) is 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide is Cc1cc([N+](=O)[O-])c2oc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)cc2c1.
What is the InChIKey of 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
The InChIKey is JERSTHRQQZFVQH-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H11Cl2N3O4/c1-9-4-10-6-12(26-16(10)15(5-9)22(24)25)8-20-21-17(23)13-3-2-11(18)7-14(13)19/h2-8H,1H3,(H,21,23)/b20-8+.
What are the key properties of 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide?
2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide has a molecular weight of 392.20 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(E)-(5-methyl-7-nitro-1-benzofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 133064909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).