N-(2-methylphenyl)-3,5-dinitropyridin-4-amine

C12H10N4O4 — CID 3133237

IUPACN-(2-methylphenyl)-3,5-dinitropyridin-4-amine
SMILESCc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c1-8-4-2-3-5-9(8)14-12-10(15(17)18)6-13-7-11(12)16(19)20/h2-7H,1H3,(H,13,14)
InChIKeyPCKHMGNTBHSVJX-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.95
Rot. Bonds4

About N-(2-methylphenyl)-3,5-dinitropyridin-4-amine

N-(2-methylphenyl)-3,5-dinitropyridin-4-amine (PubChem CID 3133237) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is N-(2-methylphenyl)-3,5-dinitropyridin-4-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-3,5-dinitropyridin-4-amine
PubChem CID3133237
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC NameN-(2-methylphenyl)-3,5-dinitropyridin-4-amine
SMILESCc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c1-8-4-2-3-5-9(8)14-12-10(15(17)18)6-13-7-11(12)16(19)20/h2-7H,1H3,(H,13,14)
InChIKeyPCKHMGNTBHSVJX-UHFFFAOYSA-N
XLogP2.95
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-cyclohexyl-3-nitropyridin-4-amine
CID 534612
4-[2-(3-Nitrophenyl)ethenyl]pyridine
CID 788684
N-(4-fluorophenyl)-3-nitropyridin-4-amine
CID 4053416
4-[(E)-2-(4-nitrophenyl)vinyl]pyridine
CID 5373339
3-nitro-N-phenylpyridin-4-amine
CID 612005
4-Methyl-3-nitropyridine
CID 521828
4-nitro-N-[[6-[(4-nitroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 155536174
N-(3-nitropyridin-4-yl)benzene-1,2-diamine
CID 3631689
N-(3-Pyridyl)picrylamine
CID 3719952
Pyridine, 3-ethyl-4-nitro-, 1-oxide
CID 147607
3-(2-nitrophenyl)-N-3-pyridinylacrylamide
CID 890257
1-[(2-Nitrophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 2902952

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3,5-dinitropyridin-4-amine?
The IUPAC name of N-(2-methylphenyl)-3,5-dinitropyridin-4-amine (CID 3133237) is N-(2-methylphenyl)-3,5-dinitropyridin-4-amine.
What is the SMILES notation for N-(2-methylphenyl)-3,5-dinitropyridin-4-amine?
The canonical SMILES for N-(2-methylphenyl)-3,5-dinitropyridin-4-amine is Cc1ccccc1Nc1c([N+](=O)[O-])cncc1[N+](=O)[O-].
What is the InChIKey of N-(2-methylphenyl)-3,5-dinitropyridin-4-amine?
The InChIKey is PCKHMGNTBHSVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c1-8-4-2-3-5-9(8)14-12-10(15(17)18)6-13-7-11(12)16(19)20/h2-7H,1H3,(H,13,14).
What are the key properties of N-(2-methylphenyl)-3,5-dinitropyridin-4-amine?
N-(2-methylphenyl)-3,5-dinitropyridin-4-amine has a molecular weight of 274.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3,5-dinitropyridin-4-amine is sourced from PubChem (CID 3133237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).