1-chloro-2-(2-isocyanatopropan-2-yl)benzene

C10H10ClNO — CID 82076084

IUPAC1-chloro-2-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(N=C=O)c1ccccc1Cl
InChIInChI=1S/C10H10ClNO/c1-10(2,12-7-13)8-5-3-4-6-9(8)11/h3-6H,1-2H3
InChIKeyGRWFLJLDXMRFEQ-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.91
Rot. Bonds2

About 1-chloro-2-(2-isocyanatopropan-2-yl)benzene

1-chloro-2-(2-isocyanatopropan-2-yl)benzene (PubChem CID 82076084) has the molecular formula C10H10ClNO and a molecular weight of 195.65 g/mol. Its IUPAC name is 1-chloro-2-(2-isocyanatopropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2-isocyanatopropan-2-yl)benzene
PubChem CID82076084
Molecular FormulaC10H10ClNO
Molecular Weight195.65 g/mol
Exact Mass195.05
IUPAC Name1-chloro-2-(2-isocyanatopropan-2-yl)benzene
SMILESCC(C)(N=C=O)c1ccccc1Cl
InChIInChI=1S/C10H10ClNO/c1-10(2,12-7-13)8-5-3-4-6-9(8)11/h3-6H,1-2H3
InChIKeyGRWFLJLDXMRFEQ-UHFFFAOYSA-N
XLogP2.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.91
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

1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
CID 161448729
2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline
CID 83806205
2-(2-isocyanatopropan-2-yl)-1,3-bis(trifluoromethyl)benzene
CID 86600543
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
2-(2-chlorophenyl)propan-2-ol
CID 12759846
2-chloro-5-(2-isocyanatopropan-2-yl)furan
CID 105441911
1-tert-butyl-2-chlorobenzene;methyl formate
CID 174955342
1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene
CID 105499471
1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene
CID 141253273
(2S)-2-(2-chlorophenyl)but-3-en-2-ol
CID 46918958
1-chloro-2-(trichloromethyl)benzene
CID 16494
1-chloro-2-(1,1-difluoro-3-isocyanatopropyl)benzene
CID 84794908

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-isocyanatopropan-2-yl)benzene?
The IUPAC name of 1-chloro-2-(2-isocyanatopropan-2-yl)benzene (CID 82076084) is 1-chloro-2-(2-isocyanatopropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-2-(2-isocyanatopropan-2-yl)benzene?
The canonical SMILES for 1-chloro-2-(2-isocyanatopropan-2-yl)benzene is CC(C)(N=C=O)c1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(2-isocyanatopropan-2-yl)benzene?
The InChIKey is GRWFLJLDXMRFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO/c1-10(2,12-7-13)8-5-3-4-6-9(8)11/h3-6H,1-2H3.
What are the key properties of 1-chloro-2-(2-isocyanatopropan-2-yl)benzene?
1-chloro-2-(2-isocyanatopropan-2-yl)benzene has a molecular weight of 195.65 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-isocyanatopropan-2-yl)benzene is sourced from PubChem (CID 82076084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).