2,3-diamino-2-isocyanatopropanoyl isocyanate

C5H6N4O3 — CID 90040919

IUPAC2,3-diamino-2-isocyanatopropanoyl isocyanate
SMILESNCC(N)(N=C=O)C(=O)N=C=O
InChIInChI=1S/C5H6N4O3/c6-1-5(7,9-3-11)4(12)8-2-10/h1,6-7H2
InChIKeyKQMGUFWGKFEEOR-UHFFFAOYSA-N
MW170.13 g/mol
LogP-2.20
Rot. Bonds3

About 2,3-diamino-2-isocyanatopropanoyl isocyanate

2,3-diamino-2-isocyanatopropanoyl isocyanate (PubChem CID 90040919) has the molecular formula C5H6N4O3 and a molecular weight of 170.13 g/mol. Its IUPAC name is 2,3-diamino-2-isocyanatopropanoyl isocyanate.

Molecular Properties

Compound Name2,3-diamino-2-isocyanatopropanoyl isocyanate
PubChem CID90040919
Molecular FormulaC5H6N4O3
Molecular Weight170.13 g/mol
Exact Mass170.04
IUPAC Name2,3-diamino-2-isocyanatopropanoyl isocyanate
SMILESNCC(N)(N=C=O)C(=O)N=C=O
InChIInChI=1S/C5H6N4O3/c6-1-5(7,9-3-11)4(12)8-2-10/h1,6-7H2
InChIKeyKQMGUFWGKFEEOR-UHFFFAOYSA-N
XLogP-2.20
TPSA127.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.13
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-diamino-2-isocyanatopropanoyl isocyanate 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

2,2-dimethylpropyl N-(oxomethylidene)carbamate
CID 22163539
(3-isocyanato-3-oxopropyl) prop-2-enoate
CID 58833847
(2-isocyanato-2-methylpropyl) prop-2-enoate
CID 87301919
[cyclohexyl(diisocyanato)methyl]cyclohexane;ethyl carbamate
CID 118916406
[diisocyanato(phenyl)methyl]benzene;ethyl carbamate
CID 87839123
2,3-diamino-2-sulfanylpropanoic acid
CID 91577489
2-sulfanylprop-2-enoyl isocyanate
CID 150440849
1,1,1,2,2-pentachloro-2-isocyanatoethane
CID 10922755
ethyl 2-(hydroxymethyl)-3,3-diisocyanatoprop-2-enoate
CID 174530632
propan-2-yl 2-isocyanatopent-2-enoate
CID 54127888
2-oxobut-3-enoyl isocyanate
CID 54312002
3-isocyanato-2-oxo-3,3-bis(sulfanyl)propanoic acid
CID 175298332

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-2-isocyanatopropanoyl isocyanate?
The IUPAC name of 2,3-diamino-2-isocyanatopropanoyl isocyanate (CID 90040919) is 2,3-diamino-2-isocyanatopropanoyl isocyanate.
What is the SMILES notation for 2,3-diamino-2-isocyanatopropanoyl isocyanate?
The canonical SMILES for 2,3-diamino-2-isocyanatopropanoyl isocyanate is NCC(N)(N=C=O)C(=O)N=C=O.
What is the InChIKey of 2,3-diamino-2-isocyanatopropanoyl isocyanate?
The InChIKey is KQMGUFWGKFEEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O3/c6-1-5(7,9-3-11)4(12)8-2-10/h1,6-7H2.
What are the key properties of 2,3-diamino-2-isocyanatopropanoyl isocyanate?
2,3-diamino-2-isocyanatopropanoyl isocyanate has a molecular weight of 170.13 g/mol, XLogP of -2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-2-isocyanatopropanoyl isocyanate is sourced from PubChem (CID 90040919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).