1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine

C11H14N4O4 — CID 115300843

IUPAC1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H14N4O4/c1-12-8-4-5-13(7-8)10-3-2-9(14(16)17)6-11(10)15(18)19/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyNDONJYICMIIMKO-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.30
Rot. Bonds4

About 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine

1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine (PubChem CID 115300843) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
PubChem CID115300843
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine
SMILESCNC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H14N4O4/c1-12-8-4-5-13(7-8)10-3-2-9(14(16)17)6-11(10)15(18)19/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyNDONJYICMIIMKO-UHFFFAOYSA-N
XLogP1.30
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-methyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 115300885
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
N-methyl-1-(6-nitroquinolin-2-yl)pyrrolidin-3-amine
CID 115300813
N-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanesulfonamide
CID 75432011
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
CID 60570399
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
4-[1-(2,4-dinitrophenyl)piperidin-4-yl]morpholine
CID 126836069

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine?
The IUPAC name of 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine (CID 115300843) is 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine is CNC1CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine?
The InChIKey is NDONJYICMIIMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-12-8-4-5-13(7-8)10-3-2-9(14(16)17)6-11(10)15(18)19/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine?
1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine has a molecular weight of 266.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 115300843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).