3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine

C12H16BrN3O2 — CID 103519376

IUPAC3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine
SMILESCC1(CNc2c(Br)cncc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C12H16BrN3O2/c1-12(4-2-3-5-12)8-15-11-9(13)6-14-7-10(11)16(17)18/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyRNXIJHQNFAIPGX-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine

3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine (PubChem CID 103519376) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine
PubChem CID103519376
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine
SMILESCC1(CNc2c(Br)cncc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C12H16BrN3O2/c1-12(4-2-3-5-12)8-15-11-9(13)6-14-7-10(11)16(17)18/h6-7H,2-5,8H2,1H3,(H,14,15)
InChIKeyRNXIJHQNFAIPGX-UHFFFAOYSA-N
XLogP3.74
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.74
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-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine (CID 103519376) is 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine is CC1(CNc2c(Br)cncc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine?
The InChIKey is RNXIJHQNFAIPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-12(4-2-3-5-12)8-15-11-9(13)6-14-7-10(11)16(17)18/h6-7H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine?
3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine has a molecular weight of 314.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 103519376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).