5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine

C12H12BrN3O3 — CID 61227487

IUPAC5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
SMILESCc1ccc(C(C)Nc2ncc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12BrN3O3/c1-7-3-4-11(19-7)8(2)15-12-10(16(17)18)5-9(13)6-14-12/h3-6,8H,1-2H3,(H,14,15)
InChIKeyCWBUZMNEYQSBRF-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.83
Rot. Bonds4

About 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine

5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine (PubChem CID 61227487) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
PubChem CID61227487
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
SMILESCc1ccc(C(C)Nc2ncc(Br)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12BrN3O3/c1-7-3-4-11(19-7)8(2)15-12-10(16(17)18)5-9(13)6-14-12/h3-6,8H,1-2H3,(H,14,15)
InChIKeyCWBUZMNEYQSBRF-UHFFFAOYSA-N
XLogP3.83
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.83
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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Related Compounds

3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431
1-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyrazol-3-amine
CID 103079768
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61480118
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
6-N-methyl-2-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 80800953
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine (CID 61227487) is 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine is Cc1ccc(C(C)Nc2ncc(Br)cc2[N+](=O)[O-])o1.
What is the InChIKey of 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is CWBUZMNEYQSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-7-3-4-11(19-7)8(2)15-12-10(16(17)18)5-9(13)6-14-12/h3-6,8H,1-2H3,(H,14,15).
What are the key properties of 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine?
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 326.15 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 61227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).