1-nitro-2-phenylcyclopropane-1-carboxylic acid

C10H9NO4 — CID 59270533

IUPAC1-nitro-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C10H9NO4/c12-9(13)10(11(14)15)6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
InChIKeyXSDQUJPIXACHDX-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.27
Rot. Bonds3

About 1-nitro-2-phenylcyclopropane-1-carboxylic acid

1-nitro-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59270533) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 1-nitro-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-nitro-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59270533
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name1-nitro-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])CC1c1ccccc1
InChIInChI=1S/C10H9NO4/c12-9(13)10(11(14)15)6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)
InChIKeyXSDQUJPIXACHDX-UHFFFAOYSA-N
XLogP1.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.27
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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Related Compounds

2,2-dimethyl-1-[(1S,2S)-1-nitro-2-phenylcyclopropyl]propan-1-one
CID 101223769
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
CID 101168619
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788
trans-methyl (1R,2S)-2-(4-tert-butylphenyl)-1-nitrocyclopropane-1-carboxylate
CID 101386434
(2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 7351189
trans-ethyl (1R,2S)-2-naphthalen-2-yl-1-nitrocyclopropane-1-carboxylate
CID 134842345
trans-ethyl (1R,2S)-2-(3-chlorophenyl)-1-nitrocyclopropane-1-carboxylate
CID 134860664
1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
CID 102350204

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-nitro-2-phenylcyclopropane-1-carboxylic acid (CID 59270533) is 1-nitro-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-nitro-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-nitro-2-phenylcyclopropane-1-carboxylic acid is O=C(O)C1([N+](=O)[O-])CC1c1ccccc1.
What is the InChIKey of 1-nitro-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is XSDQUJPIXACHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9(13)10(11(14)15)6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13).
What are the key properties of 1-nitro-2-phenylcyclopropane-1-carboxylic acid?
1-nitro-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 207.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59270533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).