N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide

C13H14N2O4 — CID 139663029

IUPACN-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])OC(C)(C)C=C2
InChIInChI=1S/C13H14N2O4/c1-8(16)14-10-5-4-9-6-7-13(2,3)19-12(9)11(10)15(17)18/h4-7H,1-3H3,(H,14,16)
InChIKeyVNQJRYHOXXSPLK-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.74
Rot. Bonds2

About N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide

N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide (PubChem CID 139663029) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide
PubChem CID139663029
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC NameN-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])OC(C)(C)C=C2
InChIInChI=1S/C13H14N2O4/c1-8(16)14-10-5-4-9-6-7-13(2,3)19-12(9)11(10)15(17)18/h4-7H,1-3H3,(H,14,16)
InChIKeyVNQJRYHOXXSPLK-UHFFFAOYSA-N
XLogP2.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.74
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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Related Compounds

N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide
CID 11098674
N-[4-fluoro-2-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 10445595
3-acetamido-2-nitrobenzoate
CID 7154741
N-(5-nitro-4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-yl)acetamide
CID 11120245
N-(4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)acetamide
CID 25140754
6-iodo-2,2-dimethyl-5-nitrochromene
CID 11393379
3-acetamido-2-nitrobenzamide
CID 142159478
N-(3-methyl-4-nitrobenzotriazol-5-yl)acetamide
CID 130407491
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
N-(2-methyl-4-nitro-1,3-benzothiazol-5-yl)acetamide
CID 90285179
N-(2-methyl-7-nitro-1,3-benzothiazol-6-yl)acetamide
CID 101073294
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide?
The IUPAC name of N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide (CID 139663029) is N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide.
What is the SMILES notation for N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide?
The canonical SMILES for N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide is CC(=O)Nc1ccc2c(c1[N+](=O)[O-])OC(C)(C)C=C2.
What is the InChIKey of N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide?
The InChIKey is VNQJRYHOXXSPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(16)14-10-5-4-9-6-7-13(2,3)19-12(9)11(10)15(17)18/h4-7H,1-3H3,(H,14,16).
What are the key properties of N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide?
N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide has a molecular weight of 262.26 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-8-nitrochromen-7-yl)acetamide is sourced from PubChem (CID 139663029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).