5-bromo-N-cycloheptyl-3-nitropyridin-2-amine

C12H16BrN3O2 — CID 61227669

IUPAC5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NC1CCCCCC1
InChIInChI=1S/C12H16BrN3O2/c13-9-7-11(16(17)18)12(14-8-9)15-10-5-3-1-2-4-6-10/h7-8,10H,1-6H2,(H,14,15)
InChIKeyABKIGKITKSRGAU-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.89
Rot. Bonds3

About 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine

5-bromo-N-cycloheptyl-3-nitropyridin-2-amine (PubChem CID 61227669) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
PubChem CID61227669
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NC1CCCCCC1
InChIInChI=1S/C12H16BrN3O2/c13-9-7-11(16(17)18)12(14-8-9)15-10-5-3-1-2-4-6-10/h7-8,10H,1-6H2,(H,14,15)
InChIKeyABKIGKITKSRGAU-UHFFFAOYSA-N
XLogP3.89
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639
5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
CID 175928586
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
6-(cyclooctylamino)-5-nitropyridine-3-carboxylic acid
CID 81441566
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049
3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine (CID 61227669) is 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine is O=[N+]([O-])c1cc(Br)cnc1NC1CCCCCC1.
What is the InChIKey of 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine?
The InChIKey is ABKIGKITKSRGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-9-7-11(16(17)18)12(14-8-9)15-10-5-3-1-2-4-6-10/h7-8,10H,1-6H2,(H,14,15).
What are the key properties of 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine?
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine has a molecular weight of 314.18 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-cycloheptyl-3-nitropyridin-2-amine is sourced from PubChem (CID 61227669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).