1-chloro-2,3-difluoro-5-isocyanatobenzene

C7H2ClF2NO — CID 19612345

IUPAC1-chloro-2,3-difluoro-5-isocyanatobenzene
SMILESO=C=Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C7H2ClF2NO/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H
InChIKeyOOBFHSXJVOPNTD-UHFFFAOYSA-N
MW189.55 g/mol
LogP2.59
Rot. Bonds1

About 1-chloro-2,3-difluoro-5-isocyanatobenzene

1-chloro-2,3-difluoro-5-isocyanatobenzene (PubChem CID 19612345) has the molecular formula C7H2ClF2NO and a molecular weight of 189.55 g/mol. Its IUPAC name is 1-chloro-2,3-difluoro-5-isocyanatobenzene.

Molecular Properties

Compound Name1-chloro-2,3-difluoro-5-isocyanatobenzene
PubChem CID19612345
Molecular FormulaC7H2ClF2NO
Molecular Weight189.55 g/mol
Exact Mass188.98
IUPAC Name1-chloro-2,3-difluoro-5-isocyanatobenzene
SMILESO=C=Nc1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C7H2ClF2NO/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H
InChIKeyOOBFHSXJVOPNTD-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-fluoro-5-isocyanatobenzene
CID 19612348
1,3-dichloro-2-iodo-5-isocyanatobenzene
CID 139647540
2-bromo-1,3-dichloro-5-isocyanatobenzene
CID 19971301
2,6-difluoro-4-isocyanatobenzonitrile
CID 169352771
1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene
CID 23317077
2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
CID 169352506
1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
CID 88839912
2-fluoro-4-isocyanato-N-methylaniline
CID 83383237
2-chloro-1-(difluoromethyl)-4-isocyanatobenzene
CID 21332206
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
1,3-dichloro-5-isocyanato-2-prop-2-enoxybenzene
CID 23466083
1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
CID 87989114

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-difluoro-5-isocyanatobenzene?
The IUPAC name of 1-chloro-2,3-difluoro-5-isocyanatobenzene (CID 19612345) is 1-chloro-2,3-difluoro-5-isocyanatobenzene.
What is the SMILES notation for 1-chloro-2,3-difluoro-5-isocyanatobenzene?
The canonical SMILES for 1-chloro-2,3-difluoro-5-isocyanatobenzene is O=C=Nc1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 1-chloro-2,3-difluoro-5-isocyanatobenzene?
The InChIKey is OOBFHSXJVOPNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF2NO/c8-5-1-4(11-3-12)2-6(9)7(5)10/h1-2H.
What are the key properties of 1-chloro-2,3-difluoro-5-isocyanatobenzene?
1-chloro-2,3-difluoro-5-isocyanatobenzene has a molecular weight of 189.55 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-difluoro-5-isocyanatobenzene is sourced from PubChem (CID 19612345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).