calcium;2-acetyloxybenzoate;urea

C10H11CaN2O5+ — CID 23618458

IUPACcalcium;2-acetyloxybenzoate;urea
SMILESCC(=O)Oc1ccccc1C(=O)[O-].NC(N)=O.[Ca+2]
InChIInChI=1S/C9H8O4.CH4N2O.Ca/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;+2/p-1
InChIKeySKHBUMMBNIWWSP-UHFFFAOYSA-M
MW279.29 g/mol
LogP-1.38
Rot. Bonds2

About calcium;2-acetyloxybenzoate;urea

calcium;2-acetyloxybenzoate;urea (PubChem CID 23618458) has the molecular formula C10H11CaN2O5+ and a molecular weight of 279.29 g/mol. Its IUPAC name is calcium;2-acetyloxybenzoate;urea.

Molecular Properties

Compound Namecalcium;2-acetyloxybenzoate;urea
PubChem CID23618458
Molecular FormulaC10H11CaN2O5+
Molecular Weight279.29 g/mol
Exact Mass279.03
IUPAC Namecalcium;2-acetyloxybenzoate;urea
SMILESCC(=O)Oc1ccccc1C(=O)[O-].NC(N)=O.[Ca+2]
InChIInChI=1S/C9H8O4.CH4N2O.Ca/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;+2/p-1
InChIKeySKHBUMMBNIWWSP-UHFFFAOYSA-M
XLogP-1.38
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
(2-carbamoylphenyl) acetate;2-hydroxybenzoic acid
CID 6453966
calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride
CID 174875643
2-propanoyloxybenzoate
CID 23200401
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
(2-acetyloxybenzoyl)-sulfanylazanium
CID 173416352
dibismuth;phthalate;urea
CID 161346860
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426

Frequently Asked Questions

What is the IUPAC name of calcium;2-acetyloxybenzoate;urea?
The IUPAC name of calcium;2-acetyloxybenzoate;urea (CID 23618458) is calcium;2-acetyloxybenzoate;urea.
What is the SMILES notation for calcium;2-acetyloxybenzoate;urea?
The canonical SMILES for calcium;2-acetyloxybenzoate;urea is CC(=O)Oc1ccccc1C(=O)[O-].NC(N)=O.[Ca+2].
What is the InChIKey of calcium;2-acetyloxybenzoate;urea?
The InChIKey is SKHBUMMBNIWWSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O4.CH4N2O.Ca/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;2-1(3)4;/h2-5H,1H3,(H,11,12);(H4,2,3,4);/q;;+2/p-1.
What are the key properties of calcium;2-acetyloxybenzoate;urea?
calcium;2-acetyloxybenzoate;urea has a molecular weight of 279.29 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-acetyloxybenzoate;urea is sourced from PubChem (CID 23618458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).