4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline

C13H13N3O2 — CID 167495957

IUPAC4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(Cc2ccc(N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O2/c1-9-6-13(16(17)18)12(15-8-9)7-10-2-4-11(14)5-3-10/h2-6,8H,7,14H2,1H3
InChIKeyJPJKZDIBIGGPFD-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.47
Rot. Bonds3

About 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline

4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline (PubChem CID 167495957) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline
PubChem CID167495957
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline
SMILESCc1cnc(Cc2ccc(N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O2/c1-9-6-13(16(17)18)12(15-8-9)7-10-2-4-11(14)5-3-10/h2-6,8H,7,14H2,1H3
InChIKeyJPJKZDIBIGGPFD-UHFFFAOYSA-N
XLogP2.47
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-3-nitro-2-pyridinyl)methanamine;hydrochloride
CID 162421679
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
2,5-dimethyl-3-nitropyridine
CID 12626468
6-[(4-ethylsulfonylphenyl)methyl]-5-nitropyridine-3-carboxamide
CID 174921448
5-methyl-3-nitropyridine-2-sulfonamide
CID 19378728
1-cyclopropyl-N-methyl-2-(5-methyl-3-nitro-2-pyridinyl)ethanamine
CID 66279858
2-chloro-5-methyl-3-nitropyridine
CID 139082293
N-[(4-ethylphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 103704940
(1S)-1-(5-methyl-3-nitro-2-pyridinyl)propan-1-amine
CID 130610698
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
5-methyl-2-(2-nitrophenoxy)pyridin-3-amine
CID 114051048
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline?
The IUPAC name of 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline (CID 167495957) is 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline?
The canonical SMILES for 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline is Cc1cnc(Cc2ccc(N)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline?
The InChIKey is JPJKZDIBIGGPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-6-13(16(17)18)12(15-8-9)7-10-2-4-11(14)5-3-10/h2-6,8H,7,14H2,1H3.
What are the key properties of 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline?
4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline has a molecular weight of 243.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-nitro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 167495957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).