2,2-dimethyl-6-nitrochromene-4-carboxamide

C12H12N2O4 — CID 19939964

IUPAC2,2-dimethyl-6-nitrochromene-4-carboxamide
SMILESCC1(C)C=C(C(N)=O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C12H12N2O4/c1-12(2)6-9(11(13)15)8-5-7(14(16)17)3-4-10(8)18-12/h3-6H,1-2H3,(H2,13,15)
InChIKeyUSIUYWKXDBEPCU-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.63
Rot. Bonds2

About 2,2-dimethyl-6-nitrochromene-4-carboxamide

2,2-dimethyl-6-nitrochromene-4-carboxamide (PubChem CID 19939964) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2,2-dimethyl-6-nitrochromene-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-6-nitrochromene-4-carboxamide
PubChem CID19939964
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2,2-dimethyl-6-nitrochromene-4-carboxamide
SMILESCC1(C)C=C(C(N)=O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C12H12N2O4/c1-12(2)6-9(11(13)15)8-5-7(14(16)17)3-4-10(8)18-12/h3-6H,1-2H3,(H2,13,15)
InChIKeyUSIUYWKXDBEPCU-UHFFFAOYSA-N
XLogP1.63
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.63
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 2,2-dimethyl-6-nitrochromene-4-carboxamide?
The IUPAC name of 2,2-dimethyl-6-nitrochromene-4-carboxamide (CID 19939964) is 2,2-dimethyl-6-nitrochromene-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-6-nitrochromene-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-6-nitrochromene-4-carboxamide is CC1(C)C=C(C(N)=O)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-nitrochromene-4-carboxamide?
The InChIKey is USIUYWKXDBEPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-12(2)6-9(11(13)15)8-5-7(14(16)17)3-4-10(8)18-12/h3-6H,1-2H3,(H2,13,15).
What are the key properties of 2,2-dimethyl-6-nitrochromene-4-carboxamide?
2,2-dimethyl-6-nitrochromene-4-carboxamide has a molecular weight of 248.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-nitrochromene-4-carboxamide is sourced from PubChem (CID 19939964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).