3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine

C12H11BrN4O2 — CID 124508261

IUPAC3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])cc1Br)c1cccnc1
InChIInChI=1S/C12H11BrN4O2/c1-8(9-3-2-4-14-6-9)16-12-11(13)5-10(7-15-12)17(18)19/h2-8H,1H3,(H,15,16)/t8-/m1/s1
InChIKeyDHZXJZHWBFXUKF-MRVPVSSYSA-N
MW323.15 g/mol
LogP3.32
Rot. Bonds4

About 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine

3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine (PubChem CID 124508261) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
PubChem CID124508261
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine
SMILESC[C@@H](Nc1ncc([N+](=O)[O-])cc1Br)c1cccnc1
InChIInChI=1S/C12H11BrN4O2/c1-8(9-3-2-4-14-6-9)16-12-11(13)5-10(7-15-12)17(18)19/h2-8H,1H3,(H,15,16)/t8-/m1/s1
InChIKeyDHZXJZHWBFXUKF-MRVPVSSYSA-N
XLogP3.32
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 53.32
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

N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-bromo-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
CID 113338970
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
CID 112697264
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43181736
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
6-hydrazinyl-5-nitro-N-(1-pyridin-3-ylethyl)pyrimidin-4-amine
CID 80907034
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine (CID 124508261) is 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine is C[C@@H](Nc1ncc([N+](=O)[O-])cc1Br)c1cccnc1.
What is the InChIKey of 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine?
The InChIKey is DHZXJZHWBFXUKF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c1-8(9-3-2-4-14-6-9)16-12-11(13)5-10(7-15-12)17(18)19/h2-8H,1H3,(H,15,16)/t8-/m1/s1.
What are the key properties of 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine?
3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine has a molecular weight of 323.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-[(1R)-1-pyridin-3-ylethyl]pyridin-2-amine is sourced from PubChem (CID 124508261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).