1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid

C11H9NO2 — CID 123520093

IUPAC1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid
SMILES[C-]#[N+]c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C11H9NO2/c1-12-9-4-2-3-8(7-9)11(5-6-11)10(13)14/h2-4,7H,5-6H2,(H,13,14)
InChIKeyXKPMEPBIAOGWEL-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.35
Rot. Bonds2

About 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid

1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid (PubChem CID 123520093) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid
PubChem CID123520093
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid
SMILES[C-]#[N+]c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C11H9NO2/c1-12-9-4-2-3-8(7-9)11(5-6-11)10(13)14/h2-4,7H,5-6H2,(H,13,14)
InChIKeyXKPMEPBIAOGWEL-UHFFFAOYSA-N
XLogP2.35
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83549721
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
1-(3-iodophenyl)cyclopentane-1-carboxylic acid
CID 117047003
1-[3-(4-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83549723
2-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2-carboxylic acid
CID 142689908
3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid
CID 105483674
1-[3-(2-chlorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83557768
1-(3-cycloheptylphenyl)cyclopropane-1-carboxylic acid
CID 117399711
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168328
1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 169453995
1-(5-hydroxynaphthalen-2-yl)cyclopropane-1-carboxylic acid
CID 105485387

Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid (CID 123520093) is 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid is [C-]#[N+]c1cccc(C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is XKPMEPBIAOGWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-12-9-4-2-3-8(7-9)11(5-6-11)10(13)14/h2-4,7H,5-6H2,(H,13,14).
What are the key properties of 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid?
1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123520093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).