barium(2+);2-ethoxycarbonylbenzoic acid;hydride

C10H12BaO4 — CID 174858684

IUPACbarium(2+);2-ethoxycarbonylbenzoic acid;hydride
SMILESCCOC(=O)c1ccccc1C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H10O4.Ba.2H/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;;;/h3-6H,2H2,1H3,(H,11,12);;;/q;+2;2*-1
InChIKeyLCXCOGDBDMTLFL-UHFFFAOYSA-N
MW333.53 g/mol
LogP1.41
Rot. Bonds3

About barium(2+);2-ethoxycarbonylbenzoic acid;hydride

barium(2+);2-ethoxycarbonylbenzoic acid;hydride (PubChem CID 174858684) has the molecular formula C10H12BaO4 and a molecular weight of 333.53 g/mol. Its IUPAC name is barium(2+);2-ethoxycarbonylbenzoic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-ethoxycarbonylbenzoic acid;hydride
PubChem CID174858684
Molecular FormulaC10H12BaO4
Molecular Weight333.53 g/mol
Exact Mass333.98
IUPAC Namebarium(2+);2-ethoxycarbonylbenzoic acid;hydride
SMILESCCOC(=O)c1ccccc1C(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H10O4.Ba.2H/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;;;/h3-6H,2H2,1H3,(H,11,12);;;/q;+2;2*-1
InChIKeyLCXCOGDBDMTLFL-UHFFFAOYSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.53
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
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diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
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CID 89246806
CID 89246806
sodium;ethyl 2-methylbenzoate;hydride
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ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
2-ethylbenzoic acid;ethyl 2-methylbenzoate
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ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
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Frequently Asked Questions

What is the IUPAC name of barium(2+);2-ethoxycarbonylbenzoic acid;hydride?
The IUPAC name of barium(2+);2-ethoxycarbonylbenzoic acid;hydride (CID 174858684) is barium(2+);2-ethoxycarbonylbenzoic acid;hydride.
What is the SMILES notation for barium(2+);2-ethoxycarbonylbenzoic acid;hydride?
The canonical SMILES for barium(2+);2-ethoxycarbonylbenzoic acid;hydride is CCOC(=O)c1ccccc1C(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-ethoxycarbonylbenzoic acid;hydride?
The InChIKey is LCXCOGDBDMTLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4.Ba.2H/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12;;;/h3-6H,2H2,1H3,(H,11,12);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-ethoxycarbonylbenzoic acid;hydride?
barium(2+);2-ethoxycarbonylbenzoic acid;hydride has a molecular weight of 333.53 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-ethoxycarbonylbenzoic acid;hydride is sourced from PubChem (CID 174858684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).