2-[2-(3-nitrophenyl)propan-2-yl]benzoate

C16H13NO4 — CID 153308444

IUPAC2-[2-(3-nitrophenyl)propan-2-yl]benzoate
SMILES[CH2+]C(C)(c1cccc([N+](=O)[O-])c1)c1ccccc1C(=O)[O-]
InChIInChI=1S/C16H13NO4/c1-16(2,11-6-5-7-12(10-11)17(20)21)14-9-4-3-8-13(14)15(18)19/h3-10H,1H2,2H3
InChIKeyGTWNPFAWQRIWGZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.10
Rot. Bonds4

About 2-[2-(3-nitrophenyl)propan-2-yl]benzoate

2-[2-(3-nitrophenyl)propan-2-yl]benzoate (PubChem CID 153308444) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[2-(3-nitrophenyl)propan-2-yl]benzoate.

Molecular Properties

Compound Name2-[2-(3-nitrophenyl)propan-2-yl]benzoate
PubChem CID153308444
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-[2-(3-nitrophenyl)propan-2-yl]benzoate
SMILES[CH2+]C(C)(c1cccc([N+](=O)[O-])c1)c1ccccc1C(=O)[O-]
InChIInChI=1S/C16H13NO4/c1-16(2,11-6-5-7-12(10-11)17(20)21)14-9-4-3-8-13(14)15(18)19/h3-10H,1H2,2H3
InChIKeyGTWNPFAWQRIWGZ-UHFFFAOYSA-N
XLogP2.10
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

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2-[(3-nitrophenyl)carbamoyl]benzoate
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1-nitro-3-(trichloromethyl)benzene
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CID 766973
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
ethane;2-phenylpropan-2-ylbenzene;acetate
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2-hydroxy-2-methylpropanamide;nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-nitrophenyl)propan-2-yl]benzoate?
The IUPAC name of 2-[2-(3-nitrophenyl)propan-2-yl]benzoate (CID 153308444) is 2-[2-(3-nitrophenyl)propan-2-yl]benzoate.
What is the SMILES notation for 2-[2-(3-nitrophenyl)propan-2-yl]benzoate?
The canonical SMILES for 2-[2-(3-nitrophenyl)propan-2-yl]benzoate is [CH2+]C(C)(c1cccc([N+](=O)[O-])c1)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[2-(3-nitrophenyl)propan-2-yl]benzoate?
The InChIKey is GTWNPFAWQRIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-16(2,11-6-5-7-12(10-11)17(20)21)14-9-4-3-8-13(14)15(18)19/h3-10H,1H2,2H3.
What are the key properties of 2-[2-(3-nitrophenyl)propan-2-yl]benzoate?
2-[2-(3-nitrophenyl)propan-2-yl]benzoate has a molecular weight of 283.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-nitrophenyl)propan-2-yl]benzoate is sourced from PubChem (CID 153308444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).