2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide

C10H10N2O4 — CID 90644828

IUPAC2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCC1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1
InChIInChI=1S/C10H10N2O4/c1-5-2-6-3-7(12(14)15)4-8(10(11)13)9(6)16-5/h3-5H,2H2,1H3,(H2,11,13)
InChIKeyZKQAOVSCYXKRLS-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.02
Rot. Bonds2

About 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide

2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 90644828) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide
PubChem CID90644828
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide
SMILESCC1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1
InChIInChI=1S/C10H10N2O4/c1-5-2-6-3-7(12(14)15)4-8(10(11)13)9(6)16-5/h3-5H,2H2,1H3,(H2,11,13)
InChIKeyZKQAOVSCYXKRLS-UHFFFAOYSA-N
XLogP1.02
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.02
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 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide?
The IUPAC name of 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide (CID 90644828) is 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide.
What is the SMILES notation for 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide?
The canonical SMILES for 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide is CC1Cc2cc([N+](=O)[O-])cc(C(N)=O)c2O1.
What is the InChIKey of 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide?
The InChIKey is ZKQAOVSCYXKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-5-2-6-3-7(12(14)15)4-8(10(11)13)9(6)16-5/h3-5H,2H2,1H3,(H2,11,13).
What are the key properties of 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide?
2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 222.20 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 90644828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).