2,6-dimethoxybenzoyl isocyanate

C10H9NO4 — CID 13321994

IUPAC2,6-dimethoxybenzoyl isocyanate
SMILESCOc1cccc(OC)c1C(=O)N=C=O
InChIInChI=1S/C10H9NO4/c1-14-7-4-3-5-8(15-2)9(7)10(13)11-6-12/h3-5H,1-2H3
InChIKeyRVIZNYIWLZDUJR-UHFFFAOYSA-N
MW207.18 g/mol
LogP1.18
Rot. Bonds3

About 2,6-dimethoxybenzoyl isocyanate

2,6-dimethoxybenzoyl isocyanate (PubChem CID 13321994) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2,6-dimethoxybenzoyl isocyanate.

Molecular Properties

Compound Name2,6-dimethoxybenzoyl isocyanate
PubChem CID13321994
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name2,6-dimethoxybenzoyl isocyanate
SMILESCOc1cccc(OC)c1C(=O)N=C=O
InChIInChI=1S/C10H9NO4/c1-14-7-4-3-5-8(15-2)9(7)10(13)11-6-12/h3-5H,1-2H3
InChIKeyRVIZNYIWLZDUJR-UHFFFAOYSA-N
XLogP1.18
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-methylbenzoyl isocyanate
CID 152742817
CID 102002675
CID 102002675
acetyl 2,6-dimethoxybenzoate
CID 57154954
1-(2,6-dimethoxyphenyl)-2-(dimethylamino)-2-methylpropan-1-one
CID 116810027
tris[(2,6-dimethoxybenzoyl)oxy]plumbyl 2,6-dimethoxybenzoate
CID 16688900
2,6-dimethoxybenzohydrazide
CID 2806104
bis(2,6-dimethoxybenzoyl)phosphinothioyl-(2,6-dimethoxyphenyl)methanone
CID 54513060
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
2,6-dimethoxy-N-(2-methoxyethyl)benzamide
CID 4128287
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxybenzoyl isocyanate?
The IUPAC name of 2,6-dimethoxybenzoyl isocyanate (CID 13321994) is 2,6-dimethoxybenzoyl isocyanate.
What is the SMILES notation for 2,6-dimethoxybenzoyl isocyanate?
The canonical SMILES for 2,6-dimethoxybenzoyl isocyanate is COc1cccc(OC)c1C(=O)N=C=O.
What is the InChIKey of 2,6-dimethoxybenzoyl isocyanate?
The InChIKey is RVIZNYIWLZDUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-14-7-4-3-5-8(15-2)9(7)10(13)11-6-12/h3-5H,1-2H3.
What are the key properties of 2,6-dimethoxybenzoyl isocyanate?
2,6-dimethoxybenzoyl isocyanate has a molecular weight of 207.18 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxybenzoyl isocyanate is sourced from PubChem (CID 13321994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).