N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C21H15N3O4 — CID 6876329

IUPACN-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4/c1-13-6-7-14(10-18(13)24(26)27)12-22-23-21(25)20-11-17-16-5-3-2-4-15(16)8-9-19(17)28-20/h2-12H,1H3,(H,23,25)/b22-12+
InChIKeyIQAXNPGEMPTAPR-WSDLNYQXSA-N
MW373.37 g/mol
LogP4.57
Rot. Bonds4

About N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 6876329) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID6876329
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC NameN-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESCc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H15N3O4/c1-13-6-7-14(10-18(13)24(26)27)12-22-23-21(25)20-11-17-16-5-3-2-4-15(16)8-9-19(17)28-20/h2-12H,1H3,(H,23,25)/b22-12+
InChIKeyIQAXNPGEMPTAPR-WSDLNYQXSA-N
XLogP4.57
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 6876329) is N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is Cc1ccc(/C=N/NC(=O)c2cc3c(ccc4ccccc43)o2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is IQAXNPGEMPTAPR-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H15N3O4/c1-13-6-7-14(10-18(13)24(26)27)12-22-23-21(25)20-11-17-16-5-3-2-4-15(16)8-9-19(17)28-20/h2-12H,1H3,(H,23,25)/b22-12+.
What are the key properties of N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 373.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methyl-3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 6876329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).