2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene

C12H12ClNO2 — CID 84798870

IUPAC2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
SMILESCOc1cc(C2(N=C=O)CC2)cc(C)c1Cl
InChIInChI=1S/C12H12ClNO2/c1-8-5-9(6-10(16-2)11(8)13)12(3-4-12)14-7-15/h5-6H,3-4H2,1-2H3
InChIKeyNIEQHGRPHHAYJY-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.98
Rot. Bonds3

About 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene

2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene (PubChem CID 84798870) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene.

Molecular Properties

Compound Name2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
PubChem CID84798870
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
SMILESCOc1cc(C2(N=C=O)CC2)cc(C)c1Cl
InChIInChI=1S/C12H12ClNO2/c1-8-5-9(6-10(16-2)11(8)13)12(3-4-12)14-7-15/h5-6H,3-4H2,1-2H3
InChIKeyNIEQHGRPHHAYJY-UHFFFAOYSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.98
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

5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591
2-bromo-5-(1-isocyanatocyclopropyl)-1,3-dimethylbenzene
CID 84807798
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
2-chloro-5-fluoro-1-(1-isocyanatocyclopropyl)-3-methoxybenzene
CID 117356009
1-(4-chloro-3-methoxy-5-methylphenyl)cyclopropan-1-amine
CID 84782091
4-(1-isocyanatocyclopropyl)-2-methoxy-1-methylsulfanylbenzene
CID 117342569
2-chloro-4-(1-isocyanatocyclopropyl)-1,3,5-trimethylbenzene
CID 84797839
1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117473987
1-fluoro-2-(1-isocyanatocyclopropyl)-4-methoxy-5-methylbenzene
CID 84787812
4-(1-isocyanatocyclopropyl)-1,2-dimethoxy-3,5-dimethylbenzene
CID 117370441

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene?
The IUPAC name of 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene (CID 84798870) is 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene.
What is the SMILES notation for 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene?
The canonical SMILES for 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene is COc1cc(C2(N=C=O)CC2)cc(C)c1Cl.
What is the InChIKey of 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene?
The InChIKey is NIEQHGRPHHAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-8-5-9(6-10(16-2)11(8)13)12(3-4-12)14-7-15/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene?
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene has a molecular weight of 237.69 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene is sourced from PubChem (CID 84798870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).