1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid

C16H13NO4 — CID 14787788

IUPAC1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIInChI=1S/C16H13NO4/c18-15(19)16(10-14(16)11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(20)21/h1-9,14H,10H2,(H,18,19)
InChIKeyOWAHRZNOURHKED-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.10
Rot. Bonds4

About 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid

1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 14787788) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
PubChem CID14787788
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIInChI=1S/C16H13NO4/c18-15(19)16(10-14(16)11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(20)21/h1-9,14H,10H2,(H,18,19)
InChIKeyOWAHRZNOURHKED-UHFFFAOYSA-N
XLogP3.10
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid (CID 14787788) is 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is OWAHRZNOURHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-15(19)16(10-14(16)11-4-2-1-3-5-11)12-6-8-13(9-7-12)17(20)21/h1-9,14H,10H2,(H,18,19).
What are the key properties of 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid?
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 14787788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).