(5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one

C16H21NO3 — CID 129170858

IUPAC(5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one
SMILESCC/C(=C\c1cc([N+](=O)[O-])ccc1C)C(=O)C(C)CC
InChIInChI=1S/C16H21NO3/c1-5-11(3)16(18)13(6-2)9-14-10-15(17(19)20)8-7-12(14)4/h7-11H,5-6H2,1-4H3/b13-9+
InChIKeyDSXXJOURZAJFNE-UKTHLTGXSA-N
MW275.35 g/mol
LogP4.31
Rot. Bonds6

About (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one

(5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one (PubChem CID 129170858) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one
PubChem CID129170858
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one
SMILESCC/C(=C\c1cc([N+](=O)[O-])ccc1C)C(=O)C(C)CC
InChIInChI=1S/C16H21NO3/c1-5-11(3)16(18)13(6-2)9-14-10-15(17(19)20)8-7-12(14)4/h7-11H,5-6H2,1-4H3/b13-9+
InChIKeyDSXXJOURZAJFNE-UKTHLTGXSA-N
XLogP4.31
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-methyl-1-(2-methyl-5-nitrophenyl)methanimine;3-methylnonane
CID 143227876
1-chloro-4-nitro-2-[(E)-2-nitrobut-1-enyl]benzene
CID 55016924
1-methyl-4-nitro-2-(2-phenylethenyl)benzene
CID 816813
2-[(2-chloro-5-nitrophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339085
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
ethyl 2-[(2-chloro-5-nitrophenyl)methylidene]-4,4-diethoxy-3-oxobutanoate
CID 54007196
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141
(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
N-ethyl-2-(2-methyl-5-nitroanilino)propanamide
CID 55023374
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one?
The IUPAC name of (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one (CID 129170858) is (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one.
What is the SMILES notation for (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one?
The canonical SMILES for (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one is CC/C(=C\c1cc([N+](=O)[O-])ccc1C)C(=O)C(C)CC.
What is the InChIKey of (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one?
The InChIKey is DSXXJOURZAJFNE-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-11(3)16(18)13(6-2)9-14-10-15(17(19)20)8-7-12(14)4/h7-11H,5-6H2,1-4H3/b13-9+.
What are the key properties of (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one?
(5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one has a molecular weight of 275.35 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-5-[(2-methyl-5-nitrophenyl)methylidene]heptan-4-one is sourced from PubChem (CID 129170858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).