isocyanic acid;1-methoxy-4-(methoxymethyl)benzene

C11H14N2O4 — CID 88803383

IUPACisocyanic acid;1-methoxy-4-(methoxymethyl)benzene
SMILESCOCc1ccc(OC)cc1.N=C=O.N=C=O
InChIInChI=1S/C9H12O2.2CHNO/c1-10-7-8-3-5-9(11-2)6-4-8;2*2-1-3/h3-6H,7H2,1-2H3;2*2H
InChIKeyBGQIXXPLIWHMFX-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.64
Rot. Bonds3

About isocyanic acid;1-methoxy-4-(methoxymethyl)benzene

isocyanic acid;1-methoxy-4-(methoxymethyl)benzene (PubChem CID 88803383) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is isocyanic acid;1-methoxy-4-(methoxymethyl)benzene.

Molecular Properties

Compound Nameisocyanic acid;1-methoxy-4-(methoxymethyl)benzene
PubChem CID88803383
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameisocyanic acid;1-methoxy-4-(methoxymethyl)benzene
SMILESCOCc1ccc(OC)cc1.N=C=O.N=C=O
InChIInChI=1S/C9H12O2.2CHNO/c1-10-7-8-3-5-9(11-2)6-4-8;2*2-1-3/h3-6H,7H2,1-2H3;2*2H
InChIKeyBGQIXXPLIWHMFX-UHFFFAOYSA-N
XLogP1.64
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

anisole;isocyanic acid
CID 175305824
(4-methoxyphenyl)methyl hypobromite
CID 166766888
methane;O-[(4-methoxyphenyl)methyl]hydroxylamine
CID 142048761
tris[4-(methoxymethyl)phenyl] borate
CID 70231654
tetrakis[(4-methoxyphenyl)methoxy]boranuide
CID 101479355
1-(methoxymethoxy)-4-(methoxymethyl)benzene
CID 59017141
1-methoxy-4-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 102074732
[4-(methoxymethyl)phenoxy]methanone;rhenium
CID 155685310
1-(methoxymethyl)-4-[[4-(methoxymethyl)phenyl]methoxymethyl]benzene
CID 21396720
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
1-ethyl-4-[4-(methoxymethyl)phenoxy]benzene
CID 170064957
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1-methoxy-4-(methoxymethyl)benzene?
The IUPAC name of isocyanic acid;1-methoxy-4-(methoxymethyl)benzene (CID 88803383) is isocyanic acid;1-methoxy-4-(methoxymethyl)benzene.
What is the SMILES notation for isocyanic acid;1-methoxy-4-(methoxymethyl)benzene?
The canonical SMILES for isocyanic acid;1-methoxy-4-(methoxymethyl)benzene is COCc1ccc(OC)cc1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1-methoxy-4-(methoxymethyl)benzene?
The InChIKey is BGQIXXPLIWHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.2CHNO/c1-10-7-8-3-5-9(11-2)6-4-8;2*2-1-3/h3-6H,7H2,1-2H3;2*2H.
What are the key properties of isocyanic acid;1-methoxy-4-(methoxymethyl)benzene?
isocyanic acid;1-methoxy-4-(methoxymethyl)benzene has a molecular weight of 238.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1-methoxy-4-(methoxymethyl)benzene is sourced from PubChem (CID 88803383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).