calcium;hydride;nitro naphthalene-1-carboxylate

C11H9CaNO4 — CID 174900820

IUPACcalcium;hydride;nitro naphthalene-1-carboxylate
SMILESO=C(O[N+](=O)[O-])c1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H7NO4.Ca.2H/c13-11(16-12(14)15)10-7-3-5-8-4-1-2-6-9(8)10;;;/h1-7H;;;/q;+2;2*-1
InChIKeyAWVXWWBZZQRSGE-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.03
Rot. Bonds2

About calcium;hydride;nitro naphthalene-1-carboxylate

calcium;hydride;nitro naphthalene-1-carboxylate (PubChem CID 174900820) has the molecular formula C11H9CaNO4 and a molecular weight of 259.27 g/mol. Its IUPAC name is calcium;hydride;nitro naphthalene-1-carboxylate.

Molecular Properties

Compound Namecalcium;hydride;nitro naphthalene-1-carboxylate
PubChem CID174900820
Molecular FormulaC11H9CaNO4
Molecular Weight259.27 g/mol
Exact Mass259.02
IUPAC Namecalcium;hydride;nitro naphthalene-1-carboxylate
SMILESO=C(O[N+](=O)[O-])c1cccc2ccccc12.[Ca+2].[H-].[H-]
InChIInChI=1S/C11H7NO4.Ca.2H/c13-11(16-12(14)15)10-7-3-5-8-4-1-2-6-9(8)10;;;/h1-7H;;;/q;+2;2*-1
InChIKeyAWVXWWBZZQRSGE-UHFFFAOYSA-N
XLogP2.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
bromo naphthalene-1-carboxylate
CID 68796403
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
nitro 1-benzofuran-3-carboxylate
CID 143956975
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
[(E)-2-(naphthalene-1-carbonyloxy)-1,2-diphenylethenyl] naphthalene-1-carboxylate
CID 134263043
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
(2-formyl-4-nitrophenyl) naphthalene-1-carboxylate
CID 4772427

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;nitro naphthalene-1-carboxylate?
The IUPAC name of calcium;hydride;nitro naphthalene-1-carboxylate (CID 174900820) is calcium;hydride;nitro naphthalene-1-carboxylate.
What is the SMILES notation for calcium;hydride;nitro naphthalene-1-carboxylate?
The canonical SMILES for calcium;hydride;nitro naphthalene-1-carboxylate is O=C(O[N+](=O)[O-])c1cccc2ccccc12.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;nitro naphthalene-1-carboxylate?
The InChIKey is AWVXWWBZZQRSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4.Ca.2H/c13-11(16-12(14)15)10-7-3-5-8-4-1-2-6-9(8)10;;;/h1-7H;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;nitro naphthalene-1-carboxylate?
calcium;hydride;nitro naphthalene-1-carboxylate has a molecular weight of 259.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;nitro naphthalene-1-carboxylate is sourced from PubChem (CID 174900820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).