2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide

C13H16N2O3 — CID 119049900

IUPAC2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
SMILESCC(C)=CCNC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-9(2)7-8-14-13(16)12-10(3)5-4-6-11(12)15(17)18/h4-7H,8H2,1-3H3,(H,14,16)
InChIKeyODUURUSSHNACLN-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.60
Rot. Bonds4

About 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide

2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide (PubChem CID 119049900) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
PubChem CID119049900
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
SMILESCC(C)=CCNC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-9(2)7-8-14-13(16)12-10(3)5-4-6-11(12)15(17)18/h4-7H,8H2,1-3H3,(H,14,16)
InChIKeyODUURUSSHNACLN-UHFFFAOYSA-N
XLogP2.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
2-methyl-6-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 13267886
N-[4-(2-hydroxyethyl)phenyl]-2-methyl-6-nitrobenzamide
CID 150262373
2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883775
N-(3-hydroxy-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 64793808
N-(4-methoxyphenyl)-2-methyl-6-nitrobenzamide
CID 18174615

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide?
The IUPAC name of 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide (CID 119049900) is 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide?
The canonical SMILES for 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide is CC(C)=CCNC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide?
The InChIKey is ODUURUSSHNACLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(2)7-8-14-13(16)12-10(3)5-4-6-11(12)15(17)18/h4-7H,8H2,1-3H3,(H,14,16).
What are the key properties of 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide?
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide has a molecular weight of 248.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide is sourced from PubChem (CID 119049900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).