calcium;hydride;4-nitrophenol

C6H7CaNO3 — CID 173414286

IUPACcalcium;hydride;4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H5NO3.Ca.2H/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H;;;/q;+2;2*-1
InChIKeyVLLRBOAULQDRMS-UHFFFAOYSA-N
MW181.20 g/mol
LogP1.14
Rot. Bonds1

About calcium;hydride;4-nitrophenol

calcium;hydride;4-nitrophenol (PubChem CID 173414286) has the molecular formula C6H7CaNO3 and a molecular weight of 181.20 g/mol. Its IUPAC name is calcium;hydride;4-nitrophenol.

Molecular Properties

Compound Namecalcium;hydride;4-nitrophenol
PubChem CID173414286
Molecular FormulaC6H7CaNO3
Molecular Weight181.20 g/mol
Exact Mass181.01
IUPAC Namecalcium;hydride;4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)cc1.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H5NO3.Ca.2H/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H;;;/q;+2;2*-1
InChIKeyVLLRBOAULQDRMS-UHFFFAOYSA-N
XLogP1.14
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
4-nitrophenol;propan-2-one
CID 18924338
4-methylphenol;4-nitrophenol
CID 68529378
octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
CID 139075544
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
4-nitrophenol;tris(dimethylamino)sulfanium
CID 159014687
4-[[2-[(4-nitrophenyl)methyl]hydrazinyl]methyl]phenol
CID 57008616
CID 6330464
CID 6330464
4-nitrophenol;phenyl hypochlorite
CID 174923646
4-nitro-1-oxidopyridin-1-ium;4-(4-nitrophenyl)phenol
CID 139089084
1,4-dinitrobenzene;nitrous acid
CID 174371180

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;4-nitrophenol?
The IUPAC name of calcium;hydride;4-nitrophenol (CID 173414286) is calcium;hydride;4-nitrophenol.
What is the SMILES notation for calcium;hydride;4-nitrophenol?
The canonical SMILES for calcium;hydride;4-nitrophenol is O=[N+]([O-])c1ccc(O)cc1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;4-nitrophenol?
The InChIKey is VLLRBOAULQDRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3.Ca.2H/c8-6-3-1-5(2-4-6)7(9)10;;;/h1-4,8H;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;4-nitrophenol?
calcium;hydride;4-nitrophenol has a molecular weight of 181.20 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;4-nitrophenol is sourced from PubChem (CID 173414286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).