anisole;isocyanic acid

C16H18N2O4 — CID 175305824

IUPACanisole;isocyanic acid
SMILESCOc1ccccc1.COc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/2C7H8O.2CHNO/c2*1-8-7-5-3-2-4-6-7;2*2-1-3/h2*2-6H,1H3;2*2H
InChIKeyUAKZSMSJWPWDRO-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.19
Rot. Bonds2

About anisole;isocyanic acid

anisole;isocyanic acid (PubChem CID 175305824) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is anisole;isocyanic acid.

Molecular Properties

Compound Nameanisole;isocyanic acid
PubChem CID175305824
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameanisole;isocyanic acid
SMILESCOc1ccccc1.COc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/2C7H8O.2CHNO/c2*1-8-7-5-3-2-4-6-7;2*2-1-3/h2*2-6H,1H3;2*2H
InChIKeyUAKZSMSJWPWDRO-UHFFFAOYSA-N
XLogP3.19
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.19
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

CID 172685187
CID 172685187
anisole;trihydrofluoride
CID 174796385
anisole;hydrochloride
CID 158800007
isocyanic acid;phenoxybenzene
CID 174909585
acetylene;anisole
CID 86033716
anisole;ethane;propan-2-one
CID 164986667
anisole;cyanic acid
CID 174663500
anisole;guanidine
CID 172735542
anisole;carbanide;ethane;methoxymethane;yttrium
CID 162198050
anisole;trifluoroborane
CID 174665057
anisole;argon;propane
CID 165043377
anisole;diiodozinc
CID 174569089

Frequently Asked Questions

What is the IUPAC name of anisole;isocyanic acid?
The IUPAC name of anisole;isocyanic acid (CID 175305824) is anisole;isocyanic acid.
What is the SMILES notation for anisole;isocyanic acid?
The canonical SMILES for anisole;isocyanic acid is COc1ccccc1.COc1ccccc1.N=C=O.N=C=O.
What is the InChIKey of anisole;isocyanic acid?
The InChIKey is UAKZSMSJWPWDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O.2CHNO/c2*1-8-7-5-3-2-4-6-7;2*2-1-3/h2*2-6H,1H3;2*2H.
What are the key properties of anisole;isocyanic acid?
anisole;isocyanic acid has a molecular weight of 302.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;isocyanic acid is sourced from PubChem (CID 175305824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).