ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate

C11H14BrN3O4 — CID 133363362

IUPACethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O4/c1-3-19-10(16)4-7(2)14-11-9(12)5-8(6-13-11)15(17)18/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyGGOLKJYOWOGQRZ-UHFFFAOYSA-N
MW332.15 g/mol
LogP2.51
Rot. Bonds6

About ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate

ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate (PubChem CID 133363362) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
PubChem CID133363362
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Nameethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O4/c1-3-19-10(16)4-7(2)14-11-9(12)5-8(6-13-11)15(17)18/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyGGOLKJYOWOGQRZ-UHFFFAOYSA-N
XLogP2.51
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 79535149
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate?
The IUPAC name of ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate (CID 133363362) is ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate?
The canonical SMILES for ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate is CCOC(=O)CC(C)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate?
The InChIKey is GGOLKJYOWOGQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-3-19-10(16)4-7(2)14-11-9(12)5-8(6-13-11)15(17)18/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate?
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate has a molecular weight of 332.15 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 133363362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).