azane;butanedioic acid;dihydrate

C4H13NO6 — CID 141112137

IUPACazane;butanedioic acid;dihydrate
SMILESN.O.O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.H3N.2H2O/c5-3(6)1-2-4(7)8;;;/h1-2H2,(H,5,6)(H,7,8);1H3;2*1H2
InChIKeyTVMWOZKGTKJZJF-UHFFFAOYSA-N
MW171.15 g/mol
LogP-1.55
Rot. Bonds3

About azane;butanedioic acid;dihydrate

azane;butanedioic acid;dihydrate (PubChem CID 141112137) has the molecular formula C4H13NO6 and a molecular weight of 171.15 g/mol. Its IUPAC name is azane;butanedioic acid;dihydrate.

Molecular Properties

Compound Nameazane;butanedioic acid;dihydrate
PubChem CID141112137
Molecular FormulaC4H13NO6
Molecular Weight171.15 g/mol
Exact Mass171.07
IUPAC Nameazane;butanedioic acid;dihydrate
SMILESN.O.O.O=C(O)CCC(=O)O
InChIInChI=1S/C4H6O4.H3N.2H2O/c5-3(6)1-2-4(7)8;;;/h1-2H2,(H,5,6)(H,7,8);1H3;2*1H2
InChIKeyTVMWOZKGTKJZJF-UHFFFAOYSA-N
XLogP-1.55
TPSA172.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Succinic Acid
CID 1110
Monosodium succinate
CID 23690498
Hydron;4-hydroxy-4-oxobutanoate
CID 173239856
Succinic acid-2,2,3,3-d4
CID 12998487
Diammonium succinate
CID 160625
(~13~C_4_)Butanedioic acid
CID 16213533
Succinate(1-)
CID 3693574
butanedioic acid, monoammonium salt
CID 520904
(~2~H_4_)Butane(~2~H_2_)dioic acid
CID 16213392
Succinic acid-1,4-13C2
CID 10290778
Butanedioic acid, sodium salt (1:?)
CID 44144563
Lithium;butanedioic acid
CID 65248

Frequently Asked Questions

What is the IUPAC name of azane;butanedioic acid;dihydrate?
The IUPAC name of azane;butanedioic acid;dihydrate (CID 141112137) is azane;butanedioic acid;dihydrate.
What is the SMILES notation for azane;butanedioic acid;dihydrate?
The canonical SMILES for azane;butanedioic acid;dihydrate is N.O.O.O=C(O)CCC(=O)O.
What is the InChIKey of azane;butanedioic acid;dihydrate?
The InChIKey is TVMWOZKGTKJZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4.H3N.2H2O/c5-3(6)1-2-4(7)8;;;/h1-2H2,(H,5,6)(H,7,8);1H3;2*1H2.
What are the key properties of azane;butanedioic acid;dihydrate?
azane;butanedioic acid;dihydrate has a molecular weight of 171.15 g/mol, XLogP of -1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;butanedioic acid;dihydrate is sourced from PubChem (CID 141112137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).