4-chloro-1-isocyanato-2-methoxybenzene

C8H6ClNO2 — CID 22635904

IUPAC4-chloro-1-isocyanato-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C8H6ClNO2/c1-12-8-4-6(9)2-3-7(8)10-5-11/h2-4H,1H3
InChIKeyRIIPUKRPXLRZAF-UHFFFAOYSA-N
MW183.59 g/mol
LogP2.32
Rot. Bonds2

About 4-chloro-1-isocyanato-2-methoxybenzene

4-chloro-1-isocyanato-2-methoxybenzene (PubChem CID 22635904) has the molecular formula C8H6ClNO2 and a molecular weight of 183.59 g/mol. Its IUPAC name is 4-chloro-1-isocyanato-2-methoxybenzene.

Molecular Properties

Compound Name4-chloro-1-isocyanato-2-methoxybenzene
PubChem CID22635904
Molecular FormulaC8H6ClNO2
Molecular Weight183.59 g/mol
Exact Mass183.01
IUPAC Name4-chloro-1-isocyanato-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1N=C=O
InChIInChI=1S/C8H6ClNO2/c1-12-8-4-6(9)2-3-7(8)10-5-11/h2-4H,1H3
InChIKeyRIIPUKRPXLRZAF-UHFFFAOYSA-N
XLogP2.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.59
LogP ≤ 52.32
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

Benzene, 1-ethoxy-2-isocyanato-
CID 79374
4-Chloro-2-ethoxy-1-nitrobenzene
CID 675064
Benzenamine, 4-chloro-2-methoxy-
CID 7143
Benzene, 1-isocyanato-2-methoxy-
CID 69695
5-Chloro-2-nitroanisole
CID 81110
2-Methoxy-5-Chloro-Phenyl biguanide
CID 3835333
5-Chloro-2-phenoxyphenyl isocyanate
CID 5086367
2-Chloro-4-isocyanatoanisole
CID 119947
4-Chloro-2-isocyanato-1-methoxybenzene
CID 144009
4-Chloro-2-isothiocyanato-1-methoxy-benzene
CID 737165
4-Chloro-2-phenoxyphenyl isocyanate
CID 3407433
1-Chloro-3-isothiocyanato-2-methoxybenzene
CID 15743773

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-isocyanato-2-methoxybenzene?
The IUPAC name of 4-chloro-1-isocyanato-2-methoxybenzene (CID 22635904) is 4-chloro-1-isocyanato-2-methoxybenzene.
What is the SMILES notation for 4-chloro-1-isocyanato-2-methoxybenzene?
The canonical SMILES for 4-chloro-1-isocyanato-2-methoxybenzene is COc1cc(Cl)ccc1N=C=O.
What is the InChIKey of 4-chloro-1-isocyanato-2-methoxybenzene?
The InChIKey is RIIPUKRPXLRZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2/c1-12-8-4-6(9)2-3-7(8)10-5-11/h2-4H,1H3.
What are the key properties of 4-chloro-1-isocyanato-2-methoxybenzene?
4-chloro-1-isocyanato-2-methoxybenzene has a molecular weight of 183.59 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-isocyanato-2-methoxybenzene is sourced from PubChem (CID 22635904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).