4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine

C12H17BrN4O2 — CID 79110639

IUPAC4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17BrN4O2/c1-14-9-2-4-10(5-3-9)16-12-11(17(18)19)6-8(13)7-15-12/h6-7,9-10,14H,2-5H2,1H3,(H,15,16)
InChIKeyNETARQITAGXDJB-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.69
Rot. Bonds4

About 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine

4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine (PubChem CID 79110639) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
PubChem CID79110639
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17BrN4O2/c1-14-9-2-4-10(5-3-9)16-12-11(17(18)19)6-8(13)7-15-12/h6-7,9-10,14H,2-5H2,1H3,(H,15,16)
InChIKeyNETARQITAGXDJB-UHFFFAOYSA-N
XLogP2.69
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.69
H-Bond Donors ≤ 52
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'}

Analyze 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
CID 175928586
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
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
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
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpyrrolidin-3-amine
CID 113282049

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine (CID 79110639) is 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is NETARQITAGXDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-14-9-2-4-10(5-3-9)16-12-11(17(18)19)6-8(13)7-15-12/h6-7,9-10,14H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine?
4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 329.20 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 79110639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).