benzylazanium;2-nitrobenzoate

C14H14N2O4 — CID 139091257

IUPACbenzylazanium;2-nitrobenzoate
SMILESO=C([O-])c1ccccc1[N+](=O)[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C7H5NO4.C7H9N/c9-7(10)5-3-1-2-4-6(5)8(11)12;8-6-7-4-2-1-3-5-7/h1-4H,(H,9,10);1-5H,6,8H2
InChIKeyHYVIWRLRBUCKDR-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.39
Rot. Bonds3

About benzylazanium;2-nitrobenzoate

benzylazanium;2-nitrobenzoate (PubChem CID 139091257) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is benzylazanium;2-nitrobenzoate.

Molecular Properties

Compound Namebenzylazanium;2-nitrobenzoate
PubChem CID139091257
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namebenzylazanium;2-nitrobenzoate
SMILESO=C([O-])c1ccccc1[N+](=O)[O-].[NH3+]Cc1ccccc1
InChIInChI=1S/C7H5NO4.C7H9N/c9-7(10)5-3-1-2-4-6(5)8(11)12;8-6-7-4-2-1-3-5-7/h1-4H,(H,9,10);1-5H,6,8H2
InChIKeyHYVIWRLRBUCKDR-UHFFFAOYSA-N
XLogP0.39
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.39
H-Bond Donors ≤ 51
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

benzene;2-nitrobenzoic acid
CID 19891435
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
sodium;hydride;2-nitrobenzoic acid
CID 173210089
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
diphenylphosphanyl-(2-nitrophenyl)methanone
CID 23414453
diaminomethylidene-(propan-2-ylideneamino)azanium;2-nitrobenzoate
CID 139059884
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
2-ethyl-3-nitrobenzoate
CID 21114937
(E)-1-(2-nitrophenyl)-5-phenylpent-2-en-1-one
CID 172775639

Frequently Asked Questions

What is the IUPAC name of benzylazanium;2-nitrobenzoate?
The IUPAC name of benzylazanium;2-nitrobenzoate (CID 139091257) is benzylazanium;2-nitrobenzoate.
What is the SMILES notation for benzylazanium;2-nitrobenzoate?
The canonical SMILES for benzylazanium;2-nitrobenzoate is O=C([O-])c1ccccc1[N+](=O)[O-].[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium;2-nitrobenzoate?
The InChIKey is HYVIWRLRBUCKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C7H9N/c9-7(10)5-3-1-2-4-6(5)8(11)12;8-6-7-4-2-1-3-5-7/h1-4H,(H,9,10);1-5H,6,8H2.
What are the key properties of benzylazanium;2-nitrobenzoate?
benzylazanium;2-nitrobenzoate has a molecular weight of 274.28 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium;2-nitrobenzoate is sourced from PubChem (CID 139091257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).