4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide

C12H9ClN2O4 — CID 676074

IUPAC4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c13-8-3-4-10(11(6-8)15(17)18)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16)
InChIKeyVOPOICIEPDQEOR-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.77
Rot. Bonds4

About 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide

4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide (PubChem CID 676074) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide
PubChem CID676074
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClN2O4/c13-8-3-4-10(11(6-8)15(17)18)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16)
InChIKeyVOPOICIEPDQEOR-UHFFFAOYSA-N
XLogP2.77
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide (CID 676074) is 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide is O=C(NCc1ccco1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide?
The InChIKey is VOPOICIEPDQEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-8-3-4-10(11(6-8)15(17)18)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16).
What are the key properties of 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide?
4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide has a molecular weight of 280.67 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(furan-2-ylmethyl)-2-nitrobenzamide is sourced from PubChem (CID 676074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).