N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide

C7H12N2O3 — CID 123137002

IUPACN-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide
SMILES[C-]#[N+]CCC(=O)NC(CO)CO
InChIInChI=1S/C7H12N2O3/c1-8-3-2-7(12)9-6(4-10)5-11/h6,10-11H,2-5H2,(H,9,12)
InChIKeyMTAPVGRXAPEAPJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.23
Rot. Bonds5

About N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide

N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide (PubChem CID 123137002) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide
PubChem CID123137002
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide
SMILES[C-]#[N+]CCC(=O)NC(CO)CO
InChIInChI=1S/C7H12N2O3/c1-8-3-2-7(12)9-6(4-10)5-11/h6,10-11H,2-5H2,(H,9,12)
InChIKeyMTAPVGRXAPEAPJ-UHFFFAOYSA-N
XLogP-1.23
TPSA73.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide (CID 123137002) is N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide is [C-]#[N+]CCC(=O)NC(CO)CO.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide?
The InChIKey is MTAPVGRXAPEAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-8-3-2-7(12)9-6(4-10)5-11/h6,10-11H,2-5H2,(H,9,12).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide?
N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide has a molecular weight of 172.18 g/mol, XLogP of -1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-3-isocyanopropanamide is sourced from PubChem (CID 123137002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).