4-chloro-1-(isocyanomethyl)-2-methoxybenzene

C9H8ClNO — CID 83482535

IUPAC4-chloro-1-(isocyanomethyl)-2-methoxybenzene
SMILES[C-]#[N+]Cc1ccc(Cl)cc1OC
InChIInChI=1S/C9H8ClNO/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-5H,6H2,2H3
InChIKeyARWODWJGVNWNIJ-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.77
Rot. Bonds2

About 4-chloro-1-(isocyanomethyl)-2-methoxybenzene

4-chloro-1-(isocyanomethyl)-2-methoxybenzene (PubChem CID 83482535) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 4-chloro-1-(isocyanomethyl)-2-methoxybenzene.

Molecular Properties

Compound Name4-chloro-1-(isocyanomethyl)-2-methoxybenzene
PubChem CID83482535
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name4-chloro-1-(isocyanomethyl)-2-methoxybenzene
SMILES[C-]#[N+]Cc1ccc(Cl)cc1OC
InChIInChI=1S/C9H8ClNO/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-5H,6H2,2H3
InChIKeyARWODWJGVNWNIJ-UHFFFAOYSA-N
XLogP2.77
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.77
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

(4-chloro-2-methoxyphenyl)methanesulfonyl chloride
CID 84708491
4-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 59192502
2-(4-chloro-2-methoxyphenyl)ethanesulfonyl chloride
CID 83742577
1-[(4-chloro-2-methoxyphenyl)methyl]imidazole
CID 69219836
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
2-chloro-3-(4-chloro-2-methoxyphenyl)-2-methylpropanenitrile
CID 70611357
1-[2-(4-chloro-2-methoxyphenyl)ethyl]cyclopropan-1-amine
CID 105483503
2,4-dichloro-1-(4-chloro-2-methoxyphenyl)benzene
CID 70266325
1-(isocyanomethyl)-4-methoxy-2-methylbenzene
CID 83480247
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
2-N-[(4-chloro-2-methoxyphenyl)methyl]-1-N-propan-2-ylpropane-1,2-diamine
CID 113407375
4-[(4-chloro-2-methoxyphenyl)methyl]piperidine
CID 84800099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(isocyanomethyl)-2-methoxybenzene?
The IUPAC name of 4-chloro-1-(isocyanomethyl)-2-methoxybenzene (CID 83482535) is 4-chloro-1-(isocyanomethyl)-2-methoxybenzene.
What is the SMILES notation for 4-chloro-1-(isocyanomethyl)-2-methoxybenzene?
The canonical SMILES for 4-chloro-1-(isocyanomethyl)-2-methoxybenzene is [C-]#[N+]Cc1ccc(Cl)cc1OC.
What is the InChIKey of 4-chloro-1-(isocyanomethyl)-2-methoxybenzene?
The InChIKey is ARWODWJGVNWNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c1-11-6-7-3-4-8(10)5-9(7)12-2/h3-5H,6H2,2H3.
What are the key properties of 4-chloro-1-(isocyanomethyl)-2-methoxybenzene?
4-chloro-1-(isocyanomethyl)-2-methoxybenzene has a molecular weight of 181.62 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(isocyanomethyl)-2-methoxybenzene is sourced from PubChem (CID 83482535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).