calcium bis(2-acetamido-6-amino-4-nitrophenolate)

C16H16CaN6O8 — CID 102438423

IUPACcalcium bis(2-acetamido-6-amino-4-nitrophenolate)
SMILESCC(=O)Nc1cc([N+](=O)[O-])cc(N)c1[O-].CC(=O)Nc1cc([N+](=O)[O-])cc(N)c1[O-].[Ca+2]
InChIInChI=1S/2C8H9N3O4.Ca/c2*1-4(12)10-7-3-5(11(14)15)2-6(9)8(7)13;/h2*2-3,13H,9H2,1H3,(H,10,12);/q;;+2/p-2
InChIKeyHIGKQIDNNVHJCF-UHFFFAOYSA-L
MW460.42 g/mol
LogP0.04
Rot. Bonds4

About calcium bis(2-acetamido-6-amino-4-nitrophenolate)

calcium bis(2-acetamido-6-amino-4-nitrophenolate) (PubChem CID 102438423) has the molecular formula C16H16CaN6O8 and a molecular weight of 460.42 g/mol. Its IUPAC name is calcium bis(2-acetamido-6-amino-4-nitrophenolate).

Molecular Properties

Compound Namecalcium bis(2-acetamido-6-amino-4-nitrophenolate)
PubChem CID102438423
Molecular FormulaC16H16CaN6O8
Molecular Weight460.42 g/mol
Exact Mass460.07
IUPAC Namecalcium bis(2-acetamido-6-amino-4-nitrophenolate)
SMILESCC(=O)Nc1cc([N+](=O)[O-])cc(N)c1[O-].CC(=O)Nc1cc([N+](=O)[O-])cc(N)c1[O-].[Ca+2]
InChIInChI=1S/2C8H9N3O4.Ca/c2*1-4(12)10-7-3-5(11(14)15)2-6(9)8(7)13;/h2*2-3,13H,9H2,1H3,(H,10,12);/q;;+2/p-2
InChIKeyHIGKQIDNNVHJCF-UHFFFAOYSA-L
XLogP0.04
TPSA242.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-nitroaniline;N-(2-bromo-5-nitrophenyl)acetamide
CID 87757887
N-(3-amino-2-hydroxy-5-nitrophenyl)propanamide
CID 54398784
N-(3-benzoyl-2-chloro-5-nitrophenyl)acetamide
CID 154114090
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
N-(5-hydroxy-7-nitronaphthalen-1-yl)acetamide
CID 163233093
N-acetyl-3,5-dinitrobenzamide
CID 142668942
3-amino-2-methyl-5-nitrobenzamide
CID 19141
N-(8-hydroxy-6-nitronaphthalen-1-yl)acetamide
CID 163233140
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
N-(2-amino-4-nitrophenyl)-4-methylbenzamide
CID 3538621
N-[2-(2-hydroxyethyl)-4-nitrophenyl]acetamide
CID 141224369
N-[5-amino-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 71385265

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-acetamido-6-amino-4-nitrophenolate)?
The IUPAC name of calcium bis(2-acetamido-6-amino-4-nitrophenolate) (CID 102438423) is calcium bis(2-acetamido-6-amino-4-nitrophenolate).
What is the SMILES notation for calcium bis(2-acetamido-6-amino-4-nitrophenolate)?
The canonical SMILES for calcium bis(2-acetamido-6-amino-4-nitrophenolate) is CC(=O)Nc1cc([N+](=O)[O-])cc(N)c1[O-].CC(=O)Nc1cc([N+](=O)[O-])cc(N)c1[O-].[Ca+2].
What is the InChIKey of calcium bis(2-acetamido-6-amino-4-nitrophenolate)?
The InChIKey is HIGKQIDNNVHJCF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H9N3O4.Ca/c2*1-4(12)10-7-3-5(11(14)15)2-6(9)8(7)13;/h2*2-3,13H,9H2,1H3,(H,10,12);/q;;+2/p-2.
What are the key properties of calcium bis(2-acetamido-6-amino-4-nitrophenolate)?
calcium bis(2-acetamido-6-amino-4-nitrophenolate) has a molecular weight of 460.42 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-acetamido-6-amino-4-nitrophenolate) is sourced from PubChem (CID 102438423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).