2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate

C15H10Cl2NO4- — CID 22215636

IUPAC2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11Cl2NO4/c16-12-7-10(18(21)22)8-13(17)14(12)11(15(19)20)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,19,20)/p-1
InChIKeySNEKYXQUJYBINY-UHFFFAOYSA-M
MW339.15 g/mol
LogP2.98
Rot. Bonds5

About 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate

2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate (PubChem CID 22215636) has the molecular formula C15H10Cl2NO4- and a molecular weight of 339.15 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Name2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
PubChem CID22215636
Molecular FormulaC15H10Cl2NO4-
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
SMILESO=C([O-])C(Cc1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H11Cl2NO4/c16-12-7-10(18(21)22)8-13(17)14(12)11(15(19)20)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,19,20)/p-1
InChIKeySNEKYXQUJYBINY-UHFFFAOYSA-M
XLogP2.98
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
CID 22215643
2-(2-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79434530
(2S)-2,3-diphenylpropanoate
CID 6993748
2-(2-chloro-4-nitrophenyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 71917431
1-(2-chloro-4-nitrophenyl)-3-phenylpropan-2-amine
CID 65019647
2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 82139950
2-(2-fluoro-4-nitrophenyl)-3-phenylpropanoic acid
CID 104571575
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate?
The IUPAC name of 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate (CID 22215636) is 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate.
What is the SMILES notation for 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate?
The canonical SMILES for 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate is O=C([O-])C(Cc1ccccc1)c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate?
The InChIKey is SNEKYXQUJYBINY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11Cl2NO4/c16-12-7-10(18(21)22)8-13(17)14(12)11(15(19)20)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,19,20)/p-1.
What are the key properties of 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate?
2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate has a molecular weight of 339.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate is sourced from PubChem (CID 22215636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).