N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C15H12N2O4 — CID 107681222

IUPACN-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1c(O)cccc1[N+](=O)[O-])C1Cc2ccccc21
InChIInChI=1S/C15H12N2O4/c18-13-7-3-6-12(17(20)21)14(13)16-15(19)11-8-9-4-1-2-5-10(9)11/h1-7,11,18H,8H2,(H,16,19)
InChIKeyRKOAACRNBRQHMB-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.58
Rot. Bonds3

About N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 107681222) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID107681222
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC NameN-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1c(O)cccc1[N+](=O)[O-])C1Cc2ccccc21
InChIInChI=1S/C15H12N2O4/c18-13-7-3-6-12(17(20)21)14(13)16-15(19)11-8-9-4-1-2-5-10(9)11/h1-7,11,18H,8H2,(H,16,19)
InChIKeyRKOAACRNBRQHMB-UHFFFAOYSA-N
XLogP2.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 107681222) is N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(Nc1c(O)cccc1[N+](=O)[O-])C1Cc2ccccc21.
What is the InChIKey of N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is RKOAACRNBRQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-13-7-3-6-12(17(20)21)14(13)16-15(19)11-8-9-4-1-2-5-10(9)11/h1-7,11,18H,8H2,(H,16,19).
What are the key properties of N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 284.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-6-nitrophenyl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 107681222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).