(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one

C13H17NO5 — CID 46201853

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
SMILESCOc1ccc([C@H](CC(C)=O)C[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H17NO5/c1-9(15)6-11(8-14(16)17)10-4-5-12(18-2)13(7-10)19-3/h4-5,7,11H,6,8H2,1-3H3/t11-/m1/s1
InChIKeyVDEFMAQKYVRACM-LLVKDONJSA-N
MW267.28 g/mol
LogP2.04
Rot. Bonds7

About (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one

(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one (PubChem CID 46201853) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
PubChem CID46201853
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
SMILESCOc1ccc([C@H](CC(C)=O)C[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H17NO5/c1-9(15)6-11(8-14(16)17)10-4-5-12(18-2)13(7-10)19-3/h4-5,7,11H,6,8H2,1-3H3/t11-/m1/s1
InChIKeyVDEFMAQKYVRACM-LLVKDONJSA-N
XLogP2.04
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutanoate
CID 24741046
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
[(3,4-dimethoxyphenyl)-nitromethyl] carbamate
CID 57260971
(3R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-nitrobutan-1-ol
CID 71619339
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
CID 71544646
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one (CID 46201853) is (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one is COc1ccc([C@H](CC(C)=O)C[N+](=O)[O-])cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one?
The InChIKey is VDEFMAQKYVRACM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO5/c1-9(15)6-11(8-14(16)17)10-4-5-12(18-2)13(7-10)19-3/h4-5,7,11H,6,8H2,1-3H3/t11-/m1/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one?
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one has a molecular weight of 267.28 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one is sourced from PubChem (CID 46201853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).