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

C20H13N3O4 — CID 1231181

IUPACN-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H13N3O4/c24-20(22-21-12-13-4-3-6-15(10-13)23(25)26)19-11-17-16-7-2-1-5-14(16)8-9-18(17)27-19/h1-12H,(H,22,24)
InChIKeyHSDFDMSYAUCFSY-UHFFFAOYSA-N
MW359.34 g/mol
LogP4.26
Rot. Bonds4

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

N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 1231181) has the molecular formula C20H13N3O4 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
PubChem CID1231181
Molecular FormulaC20H13N3O4
Molecular Weight359.34 g/mol
Exact Mass359.09
IUPAC NameN-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
SMILESO=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1
InChIInChI=1S/C20H13N3O4/c24-20(22-21-12-13-4-3-6-15(10-13)23(25)26)19-11-17-16-7-2-1-5-14(16)8-9-18(17)27-19/h1-12H,(H,22,24)
InChIKeyHSDFDMSYAUCFSY-UHFFFAOYSA-N
XLogP4.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 54.26
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-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 1231181) is N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cc2c(ccc3ccccc32)o1.
What is the InChIKey of N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
The InChIKey is HSDFDMSYAUCFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4/c24-20(22-21-12-13-4-3-6-15(10-13)23(25)26)19-11-17-16-7-2-1-5-14(16)8-9-18(17)27-19/h1-12H,(H,22,24).
What are the key properties of N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide?
N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 359.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 1231181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).