5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene

C12H14ClNO2 — CID 95454529

IUPAC5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Cl)cc1CCCN=C=O
InChIInChI=1S/C12H14ClNO2/c1-9-6-11(13)7-10(12(9)16-2)4-3-5-14-8-15/h6-7H,3-5H2,1-2H3
InChIKeyABVUIHPPHQSDSL-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.93
Rot. Bonds5

About 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene

5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene (PubChem CID 95454529) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene.

Molecular Properties

Compound Name5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene
PubChem CID95454529
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(Cl)cc1CCCN=C=O
InChIInChI=1S/C12H14ClNO2/c1-9-6-11(13)7-10(12(9)16-2)4-3-5-14-8-15/h6-7H,3-5H2,1-2H3
InChIKeyABVUIHPPHQSDSL-UHFFFAOYSA-N
XLogP2.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
5-(5-chloro-2-methoxy-3-methylphenyl)pentan-2-amine
CID 116925047
N-[3-(5-chloro-2-methoxy-3-methylphenyl)propyl]-2-methylpropan-2-amine
CID 98033387
5-chloro-1-isocyanato-2-methoxy-3-methylbenzene
CID 82282081
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193766
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136
1-tert-butyl-5-chloro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117387399
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene?
The IUPAC name of 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene (CID 95454529) is 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene.
What is the SMILES notation for 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene?
The canonical SMILES for 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene is COc1c(C)cc(Cl)cc1CCCN=C=O.
What is the InChIKey of 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene?
The InChIKey is ABVUIHPPHQSDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-9-6-11(13)7-10(12(9)16-2)4-3-5-14-8-15/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene?
5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene has a molecular weight of 239.70 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene is sourced from PubChem (CID 95454529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).