4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol

C11H10ClNO3 — CID 117351780

IUPAC4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
SMILESCOc1c(O)ccc(Cl)c1C1(N=C=O)CC1
InChIInChI=1S/C11H10ClNO3/c1-16-10-8(15)3-2-7(12)9(10)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3
InChIKeyPPYOCLWVVVNTPX-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.38
Rot. Bonds3

About 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol

4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol (PubChem CID 117351780) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol.

Molecular Properties

Compound Name4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
PubChem CID117351780
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol
SMILESCOc1c(O)ccc(Cl)c1C1(N=C=O)CC1
InChIInChI=1S/C11H10ClNO3/c1-16-10-8(15)3-2-7(12)9(10)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3
InChIKeyPPYOCLWVVVNTPX-UHFFFAOYSA-N
XLogP2.38
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(1-isocyanatocyclopropyl)benzene-1,2-diol
CID 117324273
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
5-bromo-3-(1-isocyanatocyclopropyl)-2-methoxy-4-methylphenol
CID 117479756
4-chloro-5-fluoro-3-(1-isocyanatocyclobutyl)-2-methoxyphenol
CID 117431844
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
6-chloro-2-(1-isocyanatocyclobutyl)-3-methylphenol
CID 117348059
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
3-bromo-2-(1-isocyanatocyclopropyl)-5,6-dimethoxyphenol
CID 117499069
1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
2-chloro-1-fluoro-3-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 117392075
4-(1-isocyanatocyclopropyl)-2-methoxy-3,6-dimethylphenol
CID 117337891

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol?
The IUPAC name of 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol (CID 117351780) is 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol.
What is the SMILES notation for 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol?
The canonical SMILES for 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol is COc1c(O)ccc(Cl)c1C1(N=C=O)CC1.
What is the InChIKey of 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol?
The InChIKey is PPYOCLWVVVNTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-10-8(15)3-2-7(12)9(10)11(4-5-11)13-6-14/h2-3,15H,4-5H2,1H3.
What are the key properties of 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol?
4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol has a molecular weight of 239.66 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-isocyanatocyclopropyl)-2-methoxyphenol is sourced from PubChem (CID 117351780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).