isocyanic acid;3-phenylpropan-1-ol

C10H13NO2 — CID 174947619

IUPACisocyanic acid;3-phenylpropan-1-ol
SMILESN=C=O.OCCCc1ccccc1
InChIInChI=1S/C9H12O.CHNO/c10-8-4-7-9-5-2-1-3-6-9;2-1-3/h1-3,5-6,10H,4,7-8H2;2H
InChIKeyOWSYOJFQBZEBTF-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.51
Rot. Bonds3

About isocyanic acid;3-phenylpropan-1-ol

isocyanic acid;3-phenylpropan-1-ol (PubChem CID 174947619) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is isocyanic acid;3-phenylpropan-1-ol.

Molecular Properties

Compound Nameisocyanic acid;3-phenylpropan-1-ol
PubChem CID174947619
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nameisocyanic acid;3-phenylpropan-1-ol
SMILESN=C=O.OCCCc1ccccc1
InChIInChI=1S/C9H12O.CHNO/c10-8-4-7-9-5-2-1-3-6-9;2-1-3/h1-3,5-6,10H,4,7-8H2;2H
InChIKeyOWSYOJFQBZEBTF-UHFFFAOYSA-N
XLogP1.51
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze isocyanic acid;3-phenylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyanamide;3-phenylpropan-1-ol
CID 174483450
N-methylmethanamine;3-phenylpropan-1-ol
CID 174893841
decylbenzene;isocyanic acid
CID 172798735
isocyanic acid;propylbenzene
CID 87313673
isocyanic acid;phenoxybenzene;propane-1,3-diol
CID 175117319
3-(4-benzylsulfanylphenyl)propan-1-ol
CID 156821984
benzylbenzene;isocyanic acid
CID 172862527
1H-azepine;3-phenylpropan-1-ol
CID 174388781
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
furan-2-carboxylic acid;3-phenylpropan-1-ol
CID 174709444
4-phenylbutylbenzene
CID 141301927
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;3-phenylpropan-1-ol?
The IUPAC name of isocyanic acid;3-phenylpropan-1-ol (CID 174947619) is isocyanic acid;3-phenylpropan-1-ol.
What is the SMILES notation for isocyanic acid;3-phenylpropan-1-ol?
The canonical SMILES for isocyanic acid;3-phenylpropan-1-ol is N=C=O.OCCCc1ccccc1.
What is the InChIKey of isocyanic acid;3-phenylpropan-1-ol?
The InChIKey is OWSYOJFQBZEBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.CHNO/c10-8-4-7-9-5-2-1-3-6-9;2-1-3/h1-3,5-6,10H,4,7-8H2;2H.
What are the key properties of isocyanic acid;3-phenylpropan-1-ol?
isocyanic acid;3-phenylpropan-1-ol has a molecular weight of 179.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;3-phenylpropan-1-ol is sourced from PubChem (CID 174947619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).