calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride

C10H12CaN2O5 — CID 174875643

IUPACcalcium;(carbamoylamino) 2-acetyloxybenzoate;hydride
SMILESCC(=O)Oc1ccccc1C(=O)ONC(N)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H10N2O5.Ca.2H/c1-6(13)16-8-5-3-2-4-7(8)9(14)17-12-10(11)15;;;/h2-5H,1H3,(H3,11,12,15);;;/q;+2;2*-1
InChIKeyKIFJOCGZFYOXOL-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.20
Rot. Bonds2

About calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride

calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride (PubChem CID 174875643) has the molecular formula C10H12CaN2O5 and a molecular weight of 280.29 g/mol. Its IUPAC name is calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride.

Molecular Properties

Compound Namecalcium;(carbamoylamino) 2-acetyloxybenzoate;hydride
PubChem CID174875643
Molecular FormulaC10H12CaN2O5
Molecular Weight280.29 g/mol
Exact Mass280.04
IUPAC Namecalcium;(carbamoylamino) 2-acetyloxybenzoate;hydride
SMILESCC(=O)Oc1ccccc1C(=O)ONC(N)=O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H10N2O5.Ca.2H/c1-6(13)16-8-5-3-2-4-7(8)9(14)17-12-10(11)15;;;/h2-5H,1H3,(H3,11,12,15);;;/q;+2;2*-1
InChIKeyKIFJOCGZFYOXOL-UHFFFAOYSA-N
XLogP0.20
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;2-acetyloxybenzoate;urea
CID 23618458
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
(carbamoylamino) 2-aminobenzoate
CID 86633295
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106

Frequently Asked Questions

What is the IUPAC name of calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride?
The IUPAC name of calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride (CID 174875643) is calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride.
What is the SMILES notation for calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride?
The canonical SMILES for calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride is CC(=O)Oc1ccccc1C(=O)ONC(N)=O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride?
The InChIKey is KIFJOCGZFYOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5.Ca.2H/c1-6(13)16-8-5-3-2-4-7(8)9(14)17-12-10(11)15;;;/h2-5H,1H3,(H3,11,12,15);;;/q;+2;2*-1.
What are the key properties of calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride?
calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride has a molecular weight of 280.29 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(carbamoylamino) 2-acetyloxybenzoate;hydride is sourced from PubChem (CID 174875643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).