4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene

C11H13NO4 — CID 22507326

IUPAC4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
SMILESCOCOc1ccc(CN=C=O)cc1OC
InChIInChI=1S/C11H13NO4/c1-14-8-16-10-4-3-9(6-12-7-13)5-11(10)15-2/h3-5H,6,8H2,1-2H3
InChIKeyBEKTWFBCPDOJOU-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.51
Rot. Bonds6

About 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene

4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene (PubChem CID 22507326) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene.

Molecular Properties

Compound Name4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
PubChem CID22507326
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
SMILESCOCOc1ccc(CN=C=O)cc1OC
InChIInChI=1S/C11H13NO4/c1-14-8-16-10-4-3-9(6-12-7-13)5-11(10)15-2/h3-5H,6,8H2,1-2H3
InChIKeyBEKTWFBCPDOJOU-UHFFFAOYSA-N
XLogP1.51
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412382
2-fluoro-4-(isocyanatomethyl)-6-methoxyphenol
CID 117286578
4-ethyl-1,2-bis(methoxymethoxy)benzene
CID 59060180
3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412381
tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
CID 117445984
2-fluoro-4-(isocyanatomethyl)-1-(2-methylpropoxy)benzene
CID 166666897
1-bromo-2-fluoro-5-(isocyanatomethyl)-3-methoxybenzene
CID 117403766
1-(1-ethoxyethoxy)-4-(isothiocyanatomethyl)-2-methoxybenzene
CID 10754314
N-methoxy-3-[4-(methoxymethoxy)-3-[2-methoxy-4-[3-[methoxy(methyl)amino]-3-oxopropyl]phenoxy]phenyl]-N-methylpropanamide
CID 11752201
(2R)-2-hydroxy-1-[3-methoxy-4-(methoxymethoxy)phenyl]propan-1-one
CID 102213329

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene?
The IUPAC name of 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene (CID 22507326) is 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene.
What is the SMILES notation for 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene?
The canonical SMILES for 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene is COCOc1ccc(CN=C=O)cc1OC.
What is the InChIKey of 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene?
The InChIKey is BEKTWFBCPDOJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-14-8-16-10-4-3-9(6-12-7-13)5-11(10)15-2/h3-5H,6,8H2,1-2H3.
What are the key properties of 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene?
4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene has a molecular weight of 223.23 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene is sourced from PubChem (CID 22507326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).