(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate

C7H6BrN3O4 — CID 175311047

IUPAC(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate
SMILESNCC(=O)Oc1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6BrN3O4/c8-6-1-4(11(13)14)5(3-10-6)15-7(12)2-9/h1,3H,2,9H2
InChIKeyNZSIFNHGYCJTDC-UHFFFAOYSA-N
MW276.05 g/mol
LogP0.62
Rot. Bonds3

About (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate

(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate (PubChem CID 175311047) has the molecular formula C7H6BrN3O4 and a molecular weight of 276.05 g/mol. Its IUPAC name is (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate.

Molecular Properties

Compound Name(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate
PubChem CID175311047
Molecular FormulaC7H6BrN3O4
Molecular Weight276.05 g/mol
Exact Mass274.95
IUPAC Name(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate
SMILESNCC(=O)Oc1cnc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H6BrN3O4/c8-6-1-4(11(13)14)5(3-10-6)15-7(12)2-9/h1,3H,2,9H2
InChIKeyNZSIFNHGYCJTDC-UHFFFAOYSA-N
XLogP0.62
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.05
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-amino-6-bromo-3-pyridinyl) 2-aminoacetate
CID 175311143
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
CID 155702355
CID 155702355
2-bromo-4-nitro-5-(trideuteriomethoxy)pyridine;2-bromo-5-(trideuteriomethoxy)pyridin-4-amine
CID 164986549
CID 164551635
CID 164551635
2-bromo-4-(difluoromethyl)-5-nitropyridine
CID 119024108
2-bromo-4-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 119013174
[4-nitro-5-(trifluoromethoxy)-2-pyridinyl]methanamine
CID 133085678
2-bromo-4-nitro-5-(triazol-2-yl)pyridine
CID 156539643
2-bromo-5-nitropyridine-4-carbonitrile
CID 119024945
2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
CID 175284511
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995

Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate?
The IUPAC name of (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate (CID 175311047) is (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate.
What is the SMILES notation for (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate?
The canonical SMILES for (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate is NCC(=O)Oc1cnc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate?
The InChIKey is NZSIFNHGYCJTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3O4/c8-6-1-4(11(13)14)5(3-10-6)15-7(12)2-9/h1,3H,2,9H2.
What are the key properties of (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate?
(6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate has a molecular weight of 276.05 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-nitro-3-pyridinyl) 2-aminoacetate is sourced from PubChem (CID 175311047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).