5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid

C13H13NO3 — CID 117333973

IUPAC5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C2(N=C=O)CC2)cc1C(=O)O
InChIInChI=1S/C13H13NO3/c1-8-5-9(2)11(6-10(8)12(16)17)13(3-4-13)14-7-15/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyCIWKINXNMRCXQA-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.33
Rot. Bonds3

About 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid

5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid (PubChem CID 117333973) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid
PubChem CID117333973
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(C2(N=C=O)CC2)cc1C(=O)O
InChIInChI=1S/C13H13NO3/c1-8-5-9(2)11(6-10(8)12(16)17)13(3-4-13)14-7-15/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyCIWKINXNMRCXQA-UHFFFAOYSA-N
XLogP2.33
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
CID 117364697
2-hydroxy-5-(1-isocyanatocyclobutyl)-4-methoxybenzoic acid
CID 117412016
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate
CID 117375270
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798

Frequently Asked Questions

What is the IUPAC name of 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid?
The IUPAC name of 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid (CID 117333973) is 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid is Cc1cc(C)c(C2(N=C=O)CC2)cc1C(=O)O.
What is the InChIKey of 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid?
The InChIKey is CIWKINXNMRCXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-5-9(2)11(6-10(8)12(16)17)13(3-4-13)14-7-15/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid?
5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid is sourced from PubChem (CID 117333973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).