2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene

C11H10ClNO2 — CID 169355278

IUPAC2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(OCC2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-10-5-9(13-7-14)3-4-11(10)15-6-8-1-2-8/h3-5,8H,1-2,6H2
InChIKeyFGBPSUIMJXHTML-UHFFFAOYSA-N
MW223.66 g/mol
LogP3.10
Rot. Bonds4

About 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene

2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene (PubChem CID 169355278) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
PubChem CID169355278
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(OCC2CC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-10-5-9(13-7-14)3-4-11(10)15-6-8-1-2-8/h3-5,8H,1-2,6H2
InChIKeyFGBPSUIMJXHTML-UHFFFAOYSA-N
XLogP3.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N'-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethanimidamide
CID 169368937
3-chloro-4-(cyclopropylmethoxy)aniline
CID 19626993
3-chloro-4-(cyclobutylmethoxy)aniline
CID 65459362
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
CID 117384856
3-chloro-4-(oxan-4-ylmethoxy)benzaldehyde
CID 55066357
3-chloro-4-(cyclohexylmethoxy)benzonitrile
CID 60667232
5-[3-chloro-4-(cyclopropylmethoxy)phenyl]furan-2-carbaldehyde
CID 169335433
1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117471226
4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
CID 117471217
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
[3-chloro-4-(cyclobutylmethoxy)phenyl]methanol
CID 65459443
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene?
The IUPAC name of 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene (CID 169355278) is 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene.
What is the SMILES notation for 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene?
The canonical SMILES for 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene is O=C=Nc1ccc(OCC2CC2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene?
The InChIKey is FGBPSUIMJXHTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-10-5-9(13-7-14)3-4-11(10)15-6-8-1-2-8/h3-5,8H,1-2,6H2.
What are the key properties of 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene?
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene has a molecular weight of 223.66 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene is sourced from PubChem (CID 169355278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).