3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione

C13H14ClNO4 — CID 11716141

IUPAC3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO4/c1-8(16)13(9(2)17)12(7-15(18)19)10-3-5-11(14)6-4-10/h3-6,12-13H,7H2,1-2H3/t12-/m0/s1
InChIKeyFRMOCFVURYNUEI-LBPRGKRZSA-N
MW283.71 g/mol
LogP2.49
Rot. Bonds6

About 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione

3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione (PubChem CID 11716141) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione
PubChem CID11716141
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO4/c1-8(16)13(9(2)17)12(7-15(18)19)10-3-5-11(14)6-4-10/h3-6,12-13H,7H2,1-2H3/t12-/m0/s1
InChIKeyFRMOCFVURYNUEI-LBPRGKRZSA-N
XLogP2.49
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-Chlorophenyl)-4-nitro-1-phenylbutan-2-one
CID 118709480
1-(4-Chlorophenyl)-3-nitropropan-1-one
CID 12371343
2-(4-Chlorophenyl)-3-nitropropanamide
CID 118709475
1-(4-Chlorophenyl)-2-nitroethanone
CID 230470
2-(4-chlorophenyl)-N,N-dimethyl-3-nitropropanamide
CID 118709476
5-Nitro-4-phenylpentan-2-one
CID 311840
3-(4-Chlorophenyl)-4-nitro-1-phenylbutan-1-one
CID 2824720
(4R)-5-nitro-4-phenylpentan-2-one
CID 6991252
(3R)-3-(4-chlorophenyl)-4-nitro-1-phenylbutan-1-one
CID 7038695
Ethyl 3-(4-chlorophenyl)-4-nitrobutanoate
CID 11097654
3-(4-Chloro-phenyl)-4-nitro-butyric acid
CID 11459182
Methyl 3-(4-chlorophenyl)-4-nitrobutanoate
CID 14931333

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione?
The IUPAC name of 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione (CID 11716141) is 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione?
The canonical SMILES for 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione?
The InChIKey is FRMOCFVURYNUEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-8(16)13(9(2)17)12(7-15(18)19)10-3-5-11(14)6-4-10/h3-6,12-13H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione?
3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione has a molecular weight of 283.71 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(4-chlorophenyl)-2-nitroethyl]pentane-2,4-dione is sourced from PubChem (CID 11716141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).