3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine

C13H18BrN3O2 — CID 103519370

IUPAC3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
SMILESCC1CCC(CNc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18BrN3O2/c1-9-2-4-10(5-3-9)6-16-13-11(14)7-15-8-12(13)17(18)19/h7-10H,2-6H2,1H3,(H,15,16)
InChIKeyXMJBQZMGUWDDEP-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.99
Rot. Bonds4

About 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine

3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine (PubChem CID 103519370) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
PubChem CID103519370
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
SMILESCC1CCC(CNc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18BrN3O2/c1-9-2-4-10(5-3-9)6-16-13-11(14)7-15-8-12(13)17(18)19/h7-10H,2-6H2,1H3,(H,15,16)
InChIKeyXMJBQZMGUWDDEP-UHFFFAOYSA-N
XLogP3.99
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine (CID 103519370) is 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine is CC1CCC(CNc2c(Br)cncc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine?
The InChIKey is XMJBQZMGUWDDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-9-2-4-10(5-3-9)6-16-13-11(14)7-15-8-12(13)17(18)19/h7-10H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine?
3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine has a molecular weight of 328.21 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 103519370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).