1-isocyanato-3-methylbenzene;hydrate

C8H9NO2 — CID 174282646

IUPAC1-isocyanato-3-methylbenzene;hydrate
SMILESCc1cccc(N=C=O)c1.O
InChIInChI=1S/C8H7NO.H2O/c1-7-3-2-4-8(5-7)9-6-10;/h2-5H,1H3;1H2
InChIKeyXKUBICWDSWZHIJ-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.14
Rot. Bonds1

About 1-isocyanato-3-methylbenzene;hydrate

1-isocyanato-3-methylbenzene;hydrate (PubChem CID 174282646) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-isocyanato-3-methylbenzene;hydrate.

Molecular Properties

Compound Name1-isocyanato-3-methylbenzene;hydrate
PubChem CID174282646
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name1-isocyanato-3-methylbenzene;hydrate
SMILESCc1cccc(N=C=O)c1.O
InChIInChI=1S/C8H7NO.H2O/c1-7-3-2-4-8(5-7)9-6-10;/h2-5H,1H3;1H2
InChIKeyXKUBICWDSWZHIJ-UHFFFAOYSA-N
XLogP1.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-isocyanatobenzene
CID 22311124
1,3-bis[2-(3-isocyanatophenyl)propan-2-yl]benzene
CID 87488596
3-isocyanatobenzonitrile
CID 2733315
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
(3-isocyanatophenyl)-trimethylsilane
CID 88673321
isocyanic acid;(3-methylphenyl)-phenyldiazene
CID 88626155
1-(3-isocyanatophenyl)-2,5-dimethylpyrrole
CID 169355840
carbon dioxide;1,3-xylene
CID 160806691
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
(15N)isocyanatobenzene
CID 71309417

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-methylbenzene;hydrate?
The IUPAC name of 1-isocyanato-3-methylbenzene;hydrate (CID 174282646) is 1-isocyanato-3-methylbenzene;hydrate.
What is the SMILES notation for 1-isocyanato-3-methylbenzene;hydrate?
The canonical SMILES for 1-isocyanato-3-methylbenzene;hydrate is Cc1cccc(N=C=O)c1.O.
What is the InChIKey of 1-isocyanato-3-methylbenzene;hydrate?
The InChIKey is XKUBICWDSWZHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.H2O/c1-7-3-2-4-8(5-7)9-6-10;/h2-5H,1H3;1H2.
What are the key properties of 1-isocyanato-3-methylbenzene;hydrate?
1-isocyanato-3-methylbenzene;hydrate has a molecular weight of 151.16 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-methylbenzene;hydrate is sourced from PubChem (CID 174282646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).