2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene

C10H10ClNO2 — CID 88623400

IUPAC2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene
SMILESCOc1cccc(C)c1C(Cl)N=C=O
InChIInChI=1S/C10H10ClNO2/c1-7-4-3-5-8(14-2)9(7)10(11)12-6-13/h3-5,10H,1-2H3
InChIKeyGUNQHSQHAOJZFJ-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.58
Rot. Bonds3

About 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene

2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene (PubChem CID 88623400) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene.

Molecular Properties

Compound Name2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene
PubChem CID88623400
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene
SMILESCOc1cccc(C)c1C(Cl)N=C=O
InChIInChI=1S/C10H10ClNO2/c1-7-4-3-5-8(14-2)9(7)10(11)12-6-13/h3-5,10H,1-2H3
InChIKeyGUNQHSQHAOJZFJ-UHFFFAOYSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-(2-methoxy-6-methylphenyl)propan-2-one
CID 130839901
2-(1-chloroethyl)-1,3-dimethoxybenzene
CID 130480511
1-(2-methoxy-6-methylphenyl)ethane-1,2-diamine
CID 55283458
(2S)-2-amino-2-(2-methoxy-6-methylphenyl)ethanol
CID 638516
cyclopropyl-(2-methoxy-6-methylphenyl)methanamine;hydrochloride
CID 167712997
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
(2S)-2-azido-2-(2-methoxy-6-methylphenyl)ethanol
CID 638643
1-[chloro-(2,6-dimethoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 61084322
CID 102002675
CID 102002675
2,6-dimethoxybenzoyl isocyanate
CID 13321994
3-(2-methoxy-6-methylphenyl)pentyl thiocyanate
CID 112717425
5-(2-methoxy-6-methylphenyl)heptan-2-amine
CID 83923910

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene?
The IUPAC name of 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene (CID 88623400) is 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene.
What is the SMILES notation for 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene?
The canonical SMILES for 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene is COc1cccc(C)c1C(Cl)N=C=O.
What is the InChIKey of 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene?
The InChIKey is GUNQHSQHAOJZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-7-4-3-5-8(14-2)9(7)10(11)12-6-13/h3-5,10H,1-2H3.
What are the key properties of 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene?
2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene has a molecular weight of 211.65 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(isocyanato)methyl]-1-methoxy-3-methylbenzene is sourced from PubChem (CID 88623400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).