1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene

C10H7ClFNO — CID 82078138

IUPAC1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)cccc2Cl)CC1
InChIInChI=1S/C10H7ClFNO/c11-7-2-1-3-8(12)9(7)10(4-5-10)13-6-14/h1-3H,4-5H2
InChIKeyOQHMLNMJNDMFDE-UHFFFAOYSA-N
MW211.62 g/mol
LogP2.80
Rot. Bonds2

About 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene

1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene (PubChem CID 82078138) has the molecular formula C10H7ClFNO and a molecular weight of 211.62 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene
PubChem CID82078138
Molecular FormulaC10H7ClFNO
Molecular Weight211.62 g/mol
Exact Mass211.02
IUPAC Name1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(F)cccc2Cl)CC1
InChIInChI=1S/C10H7ClFNO/c11-7-2-1-3-8(12)9(7)10(4-5-10)13-6-14/h1-3H,4-5H2
InChIKeyOQHMLNMJNDMFDE-UHFFFAOYSA-N
XLogP2.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.62
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene (CID 82078138) is 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene?
The InChIKey is OQHMLNMJNDMFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO/c11-7-2-1-3-8(12)9(7)10(4-5-10)13-6-14/h1-3H,4-5H2.
What are the key properties of 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene?
1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene has a molecular weight of 211.62 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 82078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).