isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane

C17H23N3O3 — CID 174923559

IUPACisocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
SMILESCCCCCN=C=O.CCCN=C=O.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C6H11NO.C4H7NO/c9-6-8-7-4-2-1-3-5-7;1-2-3-4-5-7-6-8;1-2-3-5-4-6/h1-5H;2-5H2,1H3;2-3H2,1H3
InChIKeyGRNBFLMOJYFXBZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.90
Rot. Bonds7

About isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane

isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane (PubChem CID 174923559) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane.

Molecular Properties

Compound Nameisocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
PubChem CID174923559
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameisocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
SMILESCCCCCN=C=O.CCCN=C=O.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C6H11NO.C4H7NO/c9-6-8-7-4-2-1-3-5-7;1-2-3-4-5-7-6-8;1-2-3-5-4-6/h1-5H;2-5H2,1H3;2-3H2,1H3
InChIKeyGRNBFLMOJYFXBZ-UHFFFAOYSA-N
XLogP3.90
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane
CID 160975512
benzene;ethane;isocyanatobenzene;propane
CID 158706801
1-isocyanatooctadecane;phenylmethanol
CID 88770612
1-isocyanatodotriacontane
CID 87857577
(15N)isocyanatobenzene
CID 71309417
isocyanatobenzene;methylsulfanylmethane
CID 160823908
1-isocyanatopentane;isocyanic acid
CID 88728305
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
1-isocyanato-4-octadecylbenzene
CID 89155729
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
N'-(2-methylphenyl)-N-pentylmethanediimine
CID 150814814

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane?
The IUPAC name of isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane (CID 174923559) is isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane.
What is the SMILES notation for isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane?
The canonical SMILES for isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane is CCCCCN=C=O.CCCN=C=O.O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane?
The InChIKey is GRNBFLMOJYFXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C6H11NO.C4H7NO/c9-6-8-7-4-2-1-3-5-7;1-2-3-4-5-7-6-8;1-2-3-5-4-6/h1-5H;2-5H2,1H3;2-3H2,1H3.
What are the key properties of isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane?
isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane has a molecular weight of 317.39 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane is sourced from PubChem (CID 174923559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).