4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one

C14H19NO3 — CID 62915683

IUPAC4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1cccc([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C14H19NO3/c1-9(2)13(11(4)16)8-12-6-5-7-14(10(12)3)15(17)18/h5-7,9,13H,8H2,1-4H3
InChIKeyGSEFIYIKAMDOLL-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.31
Rot. Bonds5

About 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one

4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one (PubChem CID 62915683) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
PubChem CID62915683
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
SMILESCC(=O)C(Cc1cccc([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C14H19NO3/c1-9(2)13(11(4)16)8-12-6-5-7-14(10(12)3)15(17)18/h5-7,9,13H,8H2,1-4H3
InChIKeyGSEFIYIKAMDOLL-UHFFFAOYSA-N
XLogP3.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
CID 63559935
2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61129697
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
CID 62915828
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one?
The IUPAC name of 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one (CID 62915683) is 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one.
What is the SMILES notation for 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one?
The canonical SMILES for 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one is CC(=O)C(Cc1cccc([N+](=O)[O-])c1C)C(C)C.
What is the InChIKey of 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one?
The InChIKey is GSEFIYIKAMDOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)13(11(4)16)8-12-6-5-7-14(10(12)3)15(17)18/h5-7,9,13H,8H2,1-4H3.
What are the key properties of 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one?
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one has a molecular weight of 249.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one is sourced from PubChem (CID 62915683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).