N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine

C12H14N4O2 — CID 2805157

IUPACN-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine
SMILESCc1ccc(C)n1N(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14N4O2/c1-9-4-5-10(2)15(9)14(3)12-7-6-11(8-13-12)16(17)18/h4-8H,1-3H3
InChIKeyCQOZERHTJFJURW-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.31
Rot. Bonds3

About N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine

N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine (PubChem CID 2805157) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine
PubChem CID2805157
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine
SMILESCc1ccc(C)n1N(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14N4O2/c1-9-4-5-10(2)15(9)14(3)12-7-6-11(8-13-12)16(17)18/h4-8H,1-3H3
InChIKeyCQOZERHTJFJURW-UHFFFAOYSA-N
XLogP2.31
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine (CID 2805157) is N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine is Cc1ccc(C)n1N(C)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine?
The InChIKey is CQOZERHTJFJURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-4-5-10(2)15(9)14(3)12-7-6-11(8-13-12)16(17)18/h4-8H,1-3H3.
What are the key properties of N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine?
N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine has a molecular weight of 246.27 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrrol-1-yl)-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 2805157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).