carbamic acid;ethane-1,1-diol

C4H12N2O6 — CID 175516501

IUPACcarbamic acid;ethane-1,1-diol
SMILESCC(O)O.NC(=O)O.NC(=O)O
InChIInChI=1S/C2H6O2.2CH3NO2/c1-2(3)4;2*2-1(3)4/h2-4H,1H3;2*2H2,(H,3,4)
InChIKeyPGMVSADUYQEYGW-UHFFFAOYSA-N
MW184.15 g/mol
LogP-1.44
Rot. Bonds

About carbamic acid;ethane-1,1-diol

carbamic acid;ethane-1,1-diol (PubChem CID 175516501) has the molecular formula C4H12N2O6 and a molecular weight of 184.15 g/mol. Its IUPAC name is carbamic acid;ethane-1,1-diol.

Molecular Properties

Compound Namecarbamic acid;ethane-1,1-diol
PubChem CID175516501
Molecular FormulaC4H12N2O6
Molecular Weight184.15 g/mol
Exact Mass184.07
IUPAC Namecarbamic acid;ethane-1,1-diol
SMILESCC(O)O.NC(=O)O.NC(=O)O
InChIInChI=1S/C2H6O2.2CH3NO2/c1-2(3)4;2*2-1(3)4/h2-4H,1H3;2*2H2,(H,3,4)
InChIKeyPGMVSADUYQEYGW-UHFFFAOYSA-N
XLogP-1.44
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.15
LogP ≤ 5-1.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;ethane-1,1-diol?
The IUPAC name of carbamic acid;ethane-1,1-diol (CID 175516501) is carbamic acid;ethane-1,1-diol.
What is the SMILES notation for carbamic acid;ethane-1,1-diol?
The canonical SMILES for carbamic acid;ethane-1,1-diol is CC(O)O.NC(=O)O.NC(=O)O.
What is the InChIKey of carbamic acid;ethane-1,1-diol?
The InChIKey is PGMVSADUYQEYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.2CH3NO2/c1-2(3)4;2*2-1(3)4/h2-4H,1H3;2*2H2,(H,3,4).
What are the key properties of carbamic acid;ethane-1,1-diol?
carbamic acid;ethane-1,1-diol has a molecular weight of 184.15 g/mol, XLogP of -1.44, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;ethane-1,1-diol is sourced from PubChem (CID 175516501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).