3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene

C12H14ClNO3 — CID 117392169

IUPAC3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
SMILESCCc1cc(CN=C=O)c(OC)c(Cl)c1OC
InChIInChI=1S/C12H14ClNO3/c1-4-8-5-9(6-14-7-15)12(17-3)10(13)11(8)16-2/h5H,4,6H2,1-3H3
InChIKeyDMSULBFHCLGYNX-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.76
Rot. Bonds5

About 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene

3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene (PubChem CID 117392169) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
PubChem CID117392169
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
SMILESCCc1cc(CN=C=O)c(OC)c(Cl)c1OC
InChIInChI=1S/C12H14ClNO3/c1-4-8-5-9(6-14-7-15)12(17-3)10(13)11(8)16-2/h5H,4,6H2,1-3H3
InChIKeyDMSULBFHCLGYNX-UHFFFAOYSA-N
XLogP2.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.76
H-Bond Donors ≤ 50
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

3-chloro-1-(isocyanatomethyl)-2-methoxy-4-methylbenzene
CID 117302269
1-chloro-2-fluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117366454
1-chloro-3-fluoro-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117366456
1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117387399
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-chloro-3-(isocyanatomethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 117114761
3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propan-1-ol
CID 117400675
4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
CID 117285863
3-chloro-4-(isocyanatomethyl)-2-methoxy-5-methylphenol
CID 117327581
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene?
The IUPAC name of 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene (CID 117392169) is 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene.
What is the SMILES notation for 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene?
The canonical SMILES for 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene is CCc1cc(CN=C=O)c(OC)c(Cl)c1OC.
What is the InChIKey of 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene?
The InChIKey is DMSULBFHCLGYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-4-8-5-9(6-14-7-15)12(17-3)10(13)11(8)16-2/h5H,4,6H2,1-3H3.
What are the key properties of 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene?
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene has a molecular weight of 255.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 117392169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).