3-methoxy-2-methylbenzoyl isocyanate

C10H9NO3 — CID 152742817

IUPAC3-methoxy-2-methylbenzoyl isocyanate
SMILESCOc1cccc(C(=O)N=C=O)c1C
InChIInChI=1S/C10H9NO3/c1-7-8(10(13)11-6-12)4-3-5-9(7)14-2/h3-5H,1-2H3
InChIKeyZZYUQPNCYUETQU-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.48
Rot. Bonds2

About 3-methoxy-2-methylbenzoyl isocyanate

3-methoxy-2-methylbenzoyl isocyanate (PubChem CID 152742817) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-methoxy-2-methylbenzoyl isocyanate.

Molecular Properties

Compound Name3-methoxy-2-methylbenzoyl isocyanate
PubChem CID152742817
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-methoxy-2-methylbenzoyl isocyanate
SMILESCOc1cccc(C(=O)N=C=O)c1C
InChIInChI=1S/C10H9NO3/c1-7-8(10(13)11-6-12)4-3-5-9(7)14-2/h3-5H,1-2H3
InChIKeyZZYUQPNCYUETQU-UHFFFAOYSA-N
XLogP1.48
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.48
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

2,6-dimethoxybenzoyl isocyanate
CID 13321994
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
methyl 3-methoxy-2-methylbenzoate
CID 12527049
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
3-methoxy-2-methylbenzohydrazide
CID 45091273
(E)-2-(3-methoxy-2-methylphenyl)-3-methylpent-2-enamide
CID 142080464
3-methoxy-2-methyl-N-[[(E)-2,2,5,6,6-pentamethylhept-4-en-3-ylidene]amino]benzamide
CID 59016603
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methoxy-2-methylbenzamide
CID 10065805
methyl 2-isocyanatosulfonyl-3-methoxybenzoate
CID 18434596
3-methoxy-2-methyl-N-(oxan-4-ylideneamino)benzamide
CID 59016635
formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylbenzoyl isocyanate?
The IUPAC name of 3-methoxy-2-methylbenzoyl isocyanate (CID 152742817) is 3-methoxy-2-methylbenzoyl isocyanate.
What is the SMILES notation for 3-methoxy-2-methylbenzoyl isocyanate?
The canonical SMILES for 3-methoxy-2-methylbenzoyl isocyanate is COc1cccc(C(=O)N=C=O)c1C.
What is the InChIKey of 3-methoxy-2-methylbenzoyl isocyanate?
The InChIKey is ZZYUQPNCYUETQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-7-8(10(13)11-6-12)4-3-5-9(7)14-2/h3-5H,1-2H3.
What are the key properties of 3-methoxy-2-methylbenzoyl isocyanate?
3-methoxy-2-methylbenzoyl isocyanate has a molecular weight of 191.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylbenzoyl isocyanate is sourced from PubChem (CID 152742817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).