3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine

C9H10BrN3O2 — CID 170497910

IUPAC3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine
SMILESNc1c(C=CCCBr)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O2/c10-4-2-1-3-7-5-12-6-8(9(7)11)13(14)15/h1,3,5-6H,2,4H2,(H2,11,12)
InChIKeyYQJBLRAQULNZEU-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.37
Rot. Bonds4

About 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine

3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine (PubChem CID 170497910) has the molecular formula C9H10BrN3O2 and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine
PubChem CID170497910
Molecular FormulaC9H10BrN3O2
Molecular Weight272.10 g/mol
Exact Mass271.00
IUPAC Name3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine
SMILESNc1c(C=CCCBr)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O2/c10-4-2-1-3-7-5-12-6-8(9(7)11)13(14)15/h1,3,5-6H,2,4H2,(H2,11,12)
InChIKeyYQJBLRAQULNZEU-UHFFFAOYSA-N
XLogP2.37
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(4-amino-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478801
2-(4-bromobut-1-enyl)-4-methyl-6-nitroaniline
CID 170498041
3-(2-bromoethyl)-5-nitropyridin-4-amine
CID 91057411
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
CID 170497851
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
5-(4-bromobut-1-enyl)-2-nitrophenol
CID 170497905
4-bromo-5-nitropyridin-3-amine
CID 130705399
3-nitro-5-(trifluoromethyl)pyridin-4-amine
CID 118811335
3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
CID 169485362
4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
CID 170479276

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine?
The IUPAC name of 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine (CID 170497910) is 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine is Nc1c(C=CCCBr)cncc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine?
The InChIKey is YQJBLRAQULNZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2/c10-4-2-1-3-7-5-12-6-8(9(7)11)13(14)15/h1,3,5-6H,2,4H2,(H2,11,12).
What are the key properties of 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine?
3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine has a molecular weight of 272.10 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-enyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 170497910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).