3-amino-1-(3-isocyanatophenyl)propane-1,2-diol

C10H12N2O3 — CID 170828162

IUPAC3-amino-1-(3-isocyanatophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cccc(N=C=O)c1
InChIInChI=1S/C10H12N2O3/c11-5-9(14)10(15)7-2-1-3-8(4-7)12-6-13/h1-4,9-10,14-15H,5,11H2
InChIKeyBMYAGGDMTCLRMJ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.01
Rot. Bonds4

About 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol

3-amino-1-(3-isocyanatophenyl)propane-1,2-diol (PubChem CID 170828162) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-(3-isocyanatophenyl)propane-1,2-diol
PubChem CID170828162
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-amino-1-(3-isocyanatophenyl)propane-1,2-diol
SMILESNCC(O)C(O)c1cccc(N=C=O)c1
InChIInChI=1S/C10H12N2O3/c11-5-9(14)10(15)7-2-1-3-8(4-7)12-6-13/h1-4,9-10,14-15H,5,11H2
InChIKeyBMYAGGDMTCLRMJ-UHFFFAOYSA-N
XLogP0.01
TPSA95.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
CID 171895715
ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
CID 171866227
4-chloro-1-(3-isothiocyanatophenyl)butane-1,2-diol
CID 171893813
2-(3-isocyanatophenyl)propanoic acid
CID 21477787
3-[3-(3-amino-1,2-dihydroxypropyl)phenyl]-3-oxopropanenitrile
CID 170828722
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-isothiocyanatophenyl)propyl]carbamate
CID 170834186
3-amino-1-(3-piperidin-1-ylphenyl)propane-1,2-diol
CID 170828843
3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170828840
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
aniline;chloroform;isocyanatobenzene
CID 163853457
1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane
CID 160975512
(3-isocyanatophenyl)methyl acetate
CID 15289353

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol?
The IUPAC name of 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol (CID 170828162) is 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol.
What is the SMILES notation for 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol?
The canonical SMILES for 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol is NCC(O)C(O)c1cccc(N=C=O)c1.
What is the InChIKey of 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol?
The InChIKey is BMYAGGDMTCLRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-5-9(14)10(15)7-2-1-3-8(4-7)12-6-13/h1-4,9-10,14-15H,5,11H2.
What are the key properties of 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol?
3-amino-1-(3-isocyanatophenyl)propane-1,2-diol has a molecular weight of 208.22 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-isocyanatophenyl)propane-1,2-diol is sourced from PubChem (CID 170828162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).