N-benzyl-N-methyl-2-nitropyridin-3-amine

C13H13N3O2 — CID 58577265

IUPACN-benzyl-N-methyl-2-nitropyridin-3-amine
SMILESCN(Cc1ccccc1)c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-15(10-11-6-3-2-4-7-11)12-8-5-9-14-13(12)16(17)18/h2-9H,10H2,1H3
InChIKeyNWNHQAKCQSMOJN-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.63
Rot. Bonds4

About N-benzyl-N-methyl-2-nitropyridin-3-amine

N-benzyl-N-methyl-2-nitropyridin-3-amine (PubChem CID 58577265) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-nitropyridin-3-amine
PubChem CID58577265
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-benzyl-N-methyl-2-nitropyridin-3-amine
SMILESCN(Cc1ccccc1)c1cccnc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-15(10-11-6-3-2-4-7-11)12-8-5-9-14-13(12)16(17)18/h2-9H,10H2,1H3
InChIKeyNWNHQAKCQSMOJN-UHFFFAOYSA-N
XLogP2.63
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
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 N-benzyl-N-methyl-2-nitropyridin-3-amine?
The IUPAC name of N-benzyl-N-methyl-2-nitropyridin-3-amine (CID 58577265) is N-benzyl-N-methyl-2-nitropyridin-3-amine.
What is the SMILES notation for N-benzyl-N-methyl-2-nitropyridin-3-amine?
The canonical SMILES for N-benzyl-N-methyl-2-nitropyridin-3-amine is CN(Cc1ccccc1)c1cccnc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-methyl-2-nitropyridin-3-amine?
The InChIKey is NWNHQAKCQSMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-15(10-11-6-3-2-4-7-11)12-8-5-9-14-13(12)16(17)18/h2-9H,10H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-nitropyridin-3-amine?
N-benzyl-N-methyl-2-nitropyridin-3-amine has a molecular weight of 243.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-nitropyridin-3-amine is sourced from PubChem (CID 58577265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).