5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine

C12H16BrN3O3 — CID 175928586

IUPAC5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
SMILESCOC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O3/c1-19-10-4-2-9(3-5-10)15-12-11(16(17)18)6-8(13)7-14-12/h6-7,9-10H,2-5H2,1H3,(H,14,15)
InChIKeyLRSZLMWYNUCXSD-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.12
Rot. Bonds4

About 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine

5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine (PubChem CID 175928586) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
PubChem CID175928586
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
SMILESCOC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O3/c1-19-10-4-2-9(3-5-10)15-12-11(16(17)18)6-8(13)7-14-12/h6-7,9-10H,2-5H2,1H3,(H,14,15)
InChIKeyLRSZLMWYNUCXSD-UHFFFAOYSA-N
XLogP3.12
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.12
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

4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639
5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
5-bromo-3-nitro-N-(2-propylcyclopropyl)pyridin-2-amine
CID 103768273
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine?
The IUPAC name of 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine (CID 175928586) is 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine?
The canonical SMILES for 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine is COC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine?
The InChIKey is LRSZLMWYNUCXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-19-10-4-2-9(3-5-10)15-12-11(16(17)18)6-8(13)7-14-12/h6-7,9-10H,2-5H2,1H3,(H,14,15).
What are the key properties of 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine?
5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine has a molecular weight of 330.18 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 175928586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).