5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal

C14H15NO4 — CID 71404076

IUPAC5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal
SMILESCC(=CC(=O)c1ccc([N+](=O)[O-])cc1)CCCC=O
InChIInChI=1S/C14H15NO4/c1-11(4-2-3-9-16)10-14(17)12-5-7-13(8-6-12)15(18)19/h5-10H,2-4H2,1H3
InChIKeyDMXRUGHVFPNTFZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.09
Rot. Bonds7

About 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal

5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal (PubChem CID 71404076) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal.

Molecular Properties

Compound Name5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal
PubChem CID71404076
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal
SMILESCC(=CC(=O)c1ccc([N+](=O)[O-])cc1)CCCC=O
InChIInChI=1S/C14H15NO4/c1-11(4-2-3-9-16)10-14(17)12-5-7-13(8-6-12)15(18)19/h5-10H,2-4H2,1H3
InChIKeyDMXRUGHVFPNTFZ-UHFFFAOYSA-N
XLogP3.09
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
CID 170561816
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one
CID 164672599
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
5-phenacylidenenonanal
CID 71404073
(2Z)-2-(dimethylhydrazinylidene)-1-(4-nitrophenyl)ethanone
CID 6433899
ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 102256861
ethyl (E)-4-(4-nitrophenyl)-4-oxo-2-trimethylsilyloxybut-2-enoate
CID 46894751
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
5-chloro-5-(4-nitrophenyl)pentanal
CID 87958731

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal?
The IUPAC name of 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal (CID 71404076) is 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal.
What is the SMILES notation for 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal?
The canonical SMILES for 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal is CC(=CC(=O)c1ccc([N+](=O)[O-])cc1)CCCC=O.
What is the InChIKey of 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal?
The InChIKey is DMXRUGHVFPNTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-11(4-2-3-9-16)10-14(17)12-5-7-13(8-6-12)15(18)19/h5-10H,2-4H2,1H3.
What are the key properties of 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal?
5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal has a molecular weight of 261.28 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(4-nitrophenyl)-7-oxohept-5-enal is sourced from PubChem (CID 71404076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).