5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide

C17H11N5O4 — CID 774026

IUPAC5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H11N5O4/c23-17(15-8-9-16(26-15)22(24)25)18-11-6-7-13-14(10-11)20-21(19-13)12-4-2-1-3-5-12/h1-10H,(H,18,23)
InChIKeyHPQPEFRXVROTEF-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.17
Rot. Bonds4

About 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide

5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide (PubChem CID 774026) has the molecular formula C17H11N5O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
PubChem CID774026
Molecular FormulaC17H11N5O4
Molecular Weight349.31 g/mol
Exact Mass349.08
IUPAC Name5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide
SMILESO=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H11N5O4/c23-17(15-8-9-16(26-15)22(24)25)18-11-6-7-13-14(10-11)20-21(19-13)12-4-2-1-3-5-12/h1-10H,(H,18,23)
InChIKeyHPQPEFRXVROTEF-UHFFFAOYSA-N
XLogP3.17
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide?
The IUPAC name of 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide (CID 774026) is 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide is O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide?
The InChIKey is HPQPEFRXVROTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4/c23-17(15-8-9-16(26-15)22(24)25)18-11-6-7-13-14(10-11)20-21(19-13)12-4-2-1-3-5-12/h1-10H,(H,18,23).
What are the key properties of 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide?
5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide has a molecular weight of 349.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(2-phenylbenzotriazol-5-yl)furan-2-carboxamide is sourced from PubChem (CID 774026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).