methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate

C11H14BrN3O4 — CID 62005759

IUPACmethyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4/c1-3-4-14(7-10(16)19-2)11-9(15(17)18)5-8(12)6-13-11/h5-6H,3-4,7H2,1-2H3
InChIKeyGXIFNMQQBNANQX-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.14
Rot. Bonds6

About methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate

methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate (PubChem CID 62005759) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
PubChem CID62005759
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Namemethyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14BrN3O4/c1-3-4-14(7-10(16)19-2)11-9(15(17)18)5-8(12)6-13-11/h5-6H,3-4,7H2,1-2H3
InChIKeyGXIFNMQQBNANQX-UHFFFAOYSA-N
XLogP2.14
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide
CID 54985802
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]acetic acid
CID 61230176
methyl 2-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]acetate
CID 79718546
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
CID 83271526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate?
The IUPAC name of methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate (CID 62005759) is methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate.
What is the SMILES notation for methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate?
The canonical SMILES for methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate is CCCN(CC(=O)OC)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate?
The InChIKey is GXIFNMQQBNANQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-3-4-14(7-10(16)19-2)11-9(15(17)18)5-8(12)6-13-11/h5-6H,3-4,7H2,1-2H3.
What are the key properties of methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate?
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate has a molecular weight of 332.15 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate is sourced from PubChem (CID 62005759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).