1-chloro-2-isocyano-3-methoxybenzene

C8H6ClNO — CID 23553774

IUPAC1-chloro-2-isocyano-3-methoxybenzene
SMILES[C-]#[N+]c1c(Cl)cccc1OC
InChIInChI=1S/C8H6ClNO/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,2H3
InChIKeyLGSXNHAOCPITSQ-UHFFFAOYSA-N
MW167.59 g/mol
LogP2.90
Rot. Bonds1

About 1-chloro-2-isocyano-3-methoxybenzene

1-chloro-2-isocyano-3-methoxybenzene (PubChem CID 23553774) has the molecular formula C8H6ClNO and a molecular weight of 167.59 g/mol. Its IUPAC name is 1-chloro-2-isocyano-3-methoxybenzene.

Molecular Properties

Compound Name1-chloro-2-isocyano-3-methoxybenzene
PubChem CID23553774
Molecular FormulaC8H6ClNO
Molecular Weight167.59 g/mol
Exact Mass167.01
IUPAC Name1-chloro-2-isocyano-3-methoxybenzene
SMILES[C-]#[N+]c1c(Cl)cccc1OC
InChIInChI=1S/C8H6ClNO/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,2H3
InChIKeyLGSXNHAOCPITSQ-UHFFFAOYSA-N
XLogP2.90
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.59
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methoxybenzenethiol
CID 91874124
1-chloro-2-methoxybenzene
CID 13011
1-chloro-2-fluoro-3-methoxybenzene;methane
CID 142301090
1-isocyano-2-methoxybenzene
CID 583673
(E)-1-(2-chloro-6-methoxyphenyl)-N-methoxyethanimine
CID 135075756
1,2-dichloro-3-(2,6-dimethoxyphenoxy)benzene
CID 173291827
(1S)-1-(2-chloro-6-methoxyphenyl)-2-methylpropan-1-amine
CID 130848215
(2-chloro-6-methoxyphenyl)-trifluoroboranuide
CID 122199615
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
CID 57455647
CID 57455647
N-(2,6-dichlorophenyl)-2,6-dimethoxybenzamide
CID 3653582
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-isocyano-3-methoxybenzene?
The IUPAC name of 1-chloro-2-isocyano-3-methoxybenzene (CID 23553774) is 1-chloro-2-isocyano-3-methoxybenzene.
What is the SMILES notation for 1-chloro-2-isocyano-3-methoxybenzene?
The canonical SMILES for 1-chloro-2-isocyano-3-methoxybenzene is [C-]#[N+]c1c(Cl)cccc1OC.
What is the InChIKey of 1-chloro-2-isocyano-3-methoxybenzene?
The InChIKey is LGSXNHAOCPITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO/c1-10-8-6(9)4-3-5-7(8)11-2/h3-5H,2H3.
What are the key properties of 1-chloro-2-isocyano-3-methoxybenzene?
1-chloro-2-isocyano-3-methoxybenzene has a molecular weight of 167.59 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-isocyano-3-methoxybenzene is sourced from PubChem (CID 23553774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).