(4-nitrophenyl)methyl 2-aminoacetate

C9H10N2O4 — CID 12800846

IUPAC(4-nitrophenyl)methyl 2-aminoacetate
SMILESNCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6,10H2
InChIKeyIWSWFVNUXDVDLT-UHFFFAOYSA-N
MW210.19 g/mol
LogP0.60
Rot. Bonds4

About (4-nitrophenyl)methyl 2-aminoacetate

(4-nitrophenyl)methyl 2-aminoacetate (PubChem CID 12800846) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-aminoacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-aminoacetate
PubChem CID12800846
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name(4-nitrophenyl)methyl 2-aminoacetate
SMILESNCC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6,10H2
InChIKeyIWSWFVNUXDVDLT-UHFFFAOYSA-N
XLogP0.60
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-aminoacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-aminoacetate (CID 12800846) is (4-nitrophenyl)methyl 2-aminoacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-aminoacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-aminoacetate is NCC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-aminoacetate?
The InChIKey is IWSWFVNUXDVDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c10-5-9(12)15-6-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6,10H2.
What are the key properties of (4-nitrophenyl)methyl 2-aminoacetate?
(4-nitrophenyl)methyl 2-aminoacetate has a molecular weight of 210.19 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-aminoacetate is sourced from PubChem (CID 12800846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).