2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid

C12H10FNO3 — CID 117341660

IUPAC2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C1(N=C=O)CC1
InChIInChI=1S/C12H10FNO3/c1-7-4-10(13)8(11(16)17)5-9(7)12(2-3-12)14-6-15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyVDBRZUFTSKFIPA-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.16
Rot. Bonds3

About 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid

2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid (PubChem CID 117341660) has the molecular formula C12H10FNO3 and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
PubChem CID117341660
Molecular FormulaC12H10FNO3
Molecular Weight235.21 g/mol
Exact Mass235.06
IUPAC Name2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1C1(N=C=O)CC1
InChIInChI=1S/C12H10FNO3/c1-7-4-10(13)8(11(16)17)5-9(7)12(2-3-12)14-6-15/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyVDBRZUFTSKFIPA-UHFFFAOYSA-N
XLogP2.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.16
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

5-(1-isocyanatocyclopropyl)-2,4-dimethylbenzoic acid
CID 117333973
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
1-fluoro-5-(1-isocyanatocyclopropyl)-2-methoxy-4-methylbenzene
CID 84787809
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
CID 117412147
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
5-(1-carboxycyclohexyl)-2-fluoro-4-methylbenzoic acid
CID 117449792
1-fluoro-4-(1-isocyanatocyclopentyl)-5-methyl-2-propan-2-ylbenzene
CID 117407885
5-[1-(1-aminoethyl)cyclopropyl]-2-fluoro-4-methylbenzoic acid
CID 117346746
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
2-fluoro-6-(1-isocyanatocyclopropyl)-4-methylphenol
CID 117295523

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid?
The IUPAC name of 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid (CID 117341660) is 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid.
What is the SMILES notation for 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid?
The canonical SMILES for 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid is Cc1cc(F)c(C(=O)O)cc1C1(N=C=O)CC1.
What is the InChIKey of 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid?
The InChIKey is VDBRZUFTSKFIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3/c1-7-4-10(13)8(11(16)17)5-9(7)12(2-3-12)14-6-15/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid?
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid has a molecular weight of 235.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid is sourced from PubChem (CID 117341660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).