benzene;1,3-bis(hydroxymethyl)urea;ethane

C11H20N2O3 — CID 90847969

IUPACbenzene;1,3-bis(hydroxymethyl)urea;ethane
SMILESCC.O=C(NCO)NCO.c1ccccc1
InChIInChI=1S/C6H6.C3H8N2O3.C2H6/c1-2-4-6-5-3-1;6-1-4-3(8)5-2-7;1-2/h1-6H;6-7H,1-2H2,(H2,4,5,8);1-2H3
InChIKeyAVRQKFHCKXYVSP-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.90
Rot. Bonds2

About benzene;1,3-bis(hydroxymethyl)urea;ethane

benzene;1,3-bis(hydroxymethyl)urea;ethane (PubChem CID 90847969) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is benzene;1,3-bis(hydroxymethyl)urea;ethane.

Molecular Properties

Compound Namebenzene;1,3-bis(hydroxymethyl)urea;ethane
PubChem CID90847969
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namebenzene;1,3-bis(hydroxymethyl)urea;ethane
SMILESCC.O=C(NCO)NCO.c1ccccc1
InChIInChI=1S/C6H6.C3H8N2O3.C2H6/c1-2-4-6-5-3-1;6-1-4-3(8)5-2-7;1-2/h1-6H;6-7H,1-2H2,(H2,4,5,8);1-2H3
InChIKeyAVRQKFHCKXYVSP-UHFFFAOYSA-N
XLogP0.90
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methylcarbamic acid methylphenyl ester
CID 156614096
CID 21328209
CID 21328209
Benzene;methylurea
CID 21413609
1,3-Dimethyl-1-phenyltellanylurea
CID 87932984
(Methylcarbamoylamino)oxy-phenylborinic acid
CID 88078537
Benzene;3-cyano-1,1-dimethylurea
CID 88377889
benzene;1,3-dimethylurea;methyl N-methylcarbamate
CID 90708929
Benzene;1,3-dimethylurea;ethane
CID 90884129
benzene;methyl N-methylcarbamate
CID 90918187
Benzene;1,3-dimethylurea;methylimino(oxo)methane
CID 90931787
Benzene;1,3-dimethylurea;ethane
CID 90938222
Benzene;1,3-dimethylurea;ethane
CID 91039129

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-bis(hydroxymethyl)urea;ethane?
The IUPAC name of benzene;1,3-bis(hydroxymethyl)urea;ethane (CID 90847969) is benzene;1,3-bis(hydroxymethyl)urea;ethane.
What is the SMILES notation for benzene;1,3-bis(hydroxymethyl)urea;ethane?
The canonical SMILES for benzene;1,3-bis(hydroxymethyl)urea;ethane is CC.O=C(NCO)NCO.c1ccccc1.
What is the InChIKey of benzene;1,3-bis(hydroxymethyl)urea;ethane?
The InChIKey is AVRQKFHCKXYVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H8N2O3.C2H6/c1-2-4-6-5-3-1;6-1-4-3(8)5-2-7;1-2/h1-6H;6-7H,1-2H2,(H2,4,5,8);1-2H3.
What are the key properties of benzene;1,3-bis(hydroxymethyl)urea;ethane?
benzene;1,3-bis(hydroxymethyl)urea;ethane has a molecular weight of 228.29 g/mol, XLogP of 0.90, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-bis(hydroxymethyl)urea;ethane is sourced from PubChem (CID 90847969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).