1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene

C10H7Cl2NO — CID 117046871

IUPAC1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C10H7Cl2NO/c11-7-2-1-3-8(12)9(7)10(4-5-10)13-6-14/h1-3H,4-5H2
InChIKeyBWBHKLMCUTZEJL-UHFFFAOYSA-N
MW228.08 g/mol
LogP3.32
Rot. Bonds2

About 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene

1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene (PubChem CID 117046871) has the molecular formula C10H7Cl2NO and a molecular weight of 228.08 g/mol. Its IUPAC name is 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
PubChem CID117046871
Molecular FormulaC10H7Cl2NO
Molecular Weight228.08 g/mol
Exact Mass226.99
IUPAC Name1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C10H7Cl2NO/c11-7-2-1-3-8(12)9(7)10(4-5-10)13-6-14/h1-3H,4-5H2
InChIKeyBWBHKLMCUTZEJL-UHFFFAOYSA-N
XLogP3.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 53.32
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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Related Compounds

1-chloro-2-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 117408897
4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
1-[3-chloro-2-(1-isocyanatocyclopentyl)phenyl]pyrrolidine
CID 117112705
5-chloro-4-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117347940
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
CID 117351780
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
3-(2-chlorophenyl)-3-isocyanatocyclobutan-1-one
CID 115033053
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene (CID 117046871) is 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene?
The InChIKey is BWBHKLMCUTZEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO/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 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene?
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene has a molecular weight of 228.08 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117046871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).