(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate

C8H8N2O4 — CID 7128416

IUPAC(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
SMILES[NH3+][C@@H](C(=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)/t7-/m1/s1
InChIKeyRJMYTHGQVJWWJO-SSDOTTSWSA-N
MW196.16 g/mol
LogP-1.37
Rot. Bonds3

About (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate

(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate (PubChem CID 7128416) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
PubChem CID7128416
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
SMILES[NH3+][C@@H](C(=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)/t7-/m1/s1
InChIKeyRJMYTHGQVJWWJO-SSDOTTSWSA-N
XLogP-1.37
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.37
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

(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate?
The IUPAC name of (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate (CID 7128416) is (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate.
What is the SMILES notation for (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate?
The canonical SMILES for (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate is [NH3+][C@@H](C(=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate?
The InChIKey is RJMYTHGQVJWWJO-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-7(8(11)12)5-2-1-3-6(4-5)10(13)14/h1-4,7H,9H2,(H,11,12)/t7-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate?
(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate has a molecular weight of 196.16 g/mol, XLogP of -1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-2-(3-nitrophenyl)acetate is sourced from PubChem (CID 7128416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).