1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione

C15H19NO5 — CID 10334571

IUPAC1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione
SMILESCCCC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC
InChIInChI=1S/C15H19NO5/c1-3-4-14(17)13(15(18)10-21-2)9-11-5-7-12(8-6-11)16(19)20/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyQTMMGQQBQCWCMM-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.34
Rot. Bonds9

About 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione

1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione (PubChem CID 10334571) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione.

Molecular Properties

Compound Name1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione
PubChem CID10334571
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione
SMILESCCCC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC
InChIInChI=1S/C15H19NO5/c1-3-4-14(17)13(15(18)10-21-2)9-11-5-7-12(8-6-11)16(19)20/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyQTMMGQQBQCWCMM-UHFFFAOYSA-N
XLogP2.34
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate
CID 141002731
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione?
The IUPAC name of 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione (CID 10334571) is 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione.
What is the SMILES notation for 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione?
The canonical SMILES for 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione is CCCC(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)COC.
What is the InChIKey of 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione?
The InChIKey is QTMMGQQBQCWCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-4-14(17)13(15(18)10-21-2)9-11-5-7-12(8-6-11)16(19)20/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione?
1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione has a molecular weight of 293.32 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(4-nitrophenyl)methyl]heptane-2,4-dione is sourced from PubChem (CID 10334571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).