1,3-bis(hydroxymethyl)urea;hexanedioic acid

C9H18N2O7 — CID 157354284

IUPAC1,3-bis(hydroxymethyl)urea;hexanedioic acid
SMILESO=C(NCO)NCO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C3H8N2O3/c7-5(8)3-1-2-4-6(9)10;6-1-4-3(8)5-2-7/h1-4H2,(H,7,8)(H,9,10);6-7H,1-2H2,(H2,4,5,8)
InChIKeyBHWZJRRMRQRFKU-UHFFFAOYSA-N
MW266.25 g/mol
LogP-1.10
Rot. Bonds7

About 1,3-bis(hydroxymethyl)urea;hexanedioic acid

1,3-bis(hydroxymethyl)urea;hexanedioic acid (PubChem CID 157354284) has the molecular formula C9H18N2O7 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1,3-bis(hydroxymethyl)urea;hexanedioic acid.

Molecular Properties

Compound Name1,3-bis(hydroxymethyl)urea;hexanedioic acid
PubChem CID157354284
Molecular FormulaC9H18N2O7
Molecular Weight266.25 g/mol
Exact Mass266.11
IUPAC Name1,3-bis(hydroxymethyl)urea;hexanedioic acid
SMILESO=C(NCO)NCO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C3H8N2O3/c7-5(8)3-1-2-4-6(9)10;6-1-4-3(8)5-2-7/h1-4H2,(H,7,8)(H,9,10);6-7H,1-2H2,(H2,4,5,8)
InChIKeyBHWZJRRMRQRFKU-UHFFFAOYSA-N
XLogP-1.10
TPSA156.19 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-bis(hydroxymethyl)urea;hexanedioic acid 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

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
azane;hexanedioic acid
CID 14323449
triacontanedioic acid
CID 5322010
CID 87067075
CID 87067075
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
heptanedioic acid;2-hydroxyacetic acid
CID 162181382

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxymethyl)urea;hexanedioic acid?
The IUPAC name of 1,3-bis(hydroxymethyl)urea;hexanedioic acid (CID 157354284) is 1,3-bis(hydroxymethyl)urea;hexanedioic acid.
What is the SMILES notation for 1,3-bis(hydroxymethyl)urea;hexanedioic acid?
The canonical SMILES for 1,3-bis(hydroxymethyl)urea;hexanedioic acid is O=C(NCO)NCO.O=C(O)CCCCC(=O)O.
What is the InChIKey of 1,3-bis(hydroxymethyl)urea;hexanedioic acid?
The InChIKey is BHWZJRRMRQRFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C3H8N2O3/c7-5(8)3-1-2-4-6(9)10;6-1-4-3(8)5-2-7/h1-4H2,(H,7,8)(H,9,10);6-7H,1-2H2,(H2,4,5,8).
What are the key properties of 1,3-bis(hydroxymethyl)urea;hexanedioic acid?
1,3-bis(hydroxymethyl)urea;hexanedioic acid has a molecular weight of 266.25 g/mol, XLogP of -1.10, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethyl)urea;hexanedioic acid is sourced from PubChem (CID 157354284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).