1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea

C15H32ClN7O11 — CID 158962979

IUPAC1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea
SMILESCC1(C)C(=O)N(CO)C(=O)N1CO.NC(=O)NCO.O=C(CCl)NCO.O=C(NCO)NCO
InChIInChI=1S/C7H12N2O4.C3H6ClNO2.C3H8N2O3.C2H6N2O2/c1-7(2)5(12)8(3-10)6(13)9(7)4-11;4-1-3(7)5-2-6;6-1-4-3(8)5-2-7;3-2(6)4-1-5/h10-11H,3-4H2,1-2H3;6H,1-2H2,(H,5,7);6-7H,1-2H2,(H2,4,5,8);5H,1H2,(H3,3,4,6)
InChIKeyJMVTXTSKYHEQMR-UHFFFAOYSA-N
MW521.91 g/mol
LogP-4.99
Rot. Bonds7

About 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea

1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea (PubChem CID 158962979) has the molecular formula C15H32ClN7O11 and a molecular weight of 521.91 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea.

Molecular Properties

Compound Name1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea
PubChem CID158962979
Molecular FormulaC15H32ClN7O11
Molecular Weight521.91 g/mol
Exact Mass521.18
IUPAC Name1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea
SMILESCC1(C)C(=O)N(CO)C(=O)N1CO.NC(=O)NCO.O=C(CCl)NCO.O=C(NCO)NCO
InChIInChI=1S/C7H12N2O4.C3H6ClNO2.C3H8N2O3.C2H6N2O2/c1-7(2)5(12)8(3-10)6(13)9(7)4-11;4-1-3(7)5-2-6;6-1-4-3(8)5-2-7;3-2(6)4-1-5/h10-11H,3-4H2,1-2H3;6H,1-2H2,(H,5,7);6-7H,1-2H2,(H2,4,5,8);5H,1H2,(H3,3,4,6)
InChIKeyJMVTXTSKYHEQMR-UHFFFAOYSA-N
XLogP-4.99
TPSA287.35 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 5-4.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea?
The IUPAC name of 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea (CID 158962979) is 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea.
What is the SMILES notation for 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea?
The canonical SMILES for 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea is CC1(C)C(=O)N(CO)C(=O)N1CO.NC(=O)NCO.O=C(CCl)NCO.O=C(NCO)NCO.
What is the InChIKey of 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea?
The InChIKey is JMVTXTSKYHEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4.C3H6ClNO2.C3H8N2O3.C2H6N2O2/c1-7(2)5(12)8(3-10)6(13)9(7)4-11;4-1-3(7)5-2-6;6-1-4-3(8)5-2-7;3-2(6)4-1-5/h10-11H,3-4H2,1-2H3;6H,1-2H2,(H,5,7);6-7H,1-2H2,(H2,4,5,8);5H,1H2,(H3,3,4,6).
What are the key properties of 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea?
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea has a molecular weight of 521.91 g/mol, XLogP of -4.99, 7 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione;1,3-bis(hydroxymethyl)urea;2-chloro-N-(hydroxymethyl)acetamide;hydroxymethylurea is sourced from PubChem (CID 158962979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).