1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine

C9H14N5O2+ — CID 67304051

IUPAC1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine
SMILESC[N+]1(c2ncc([N+](=O)[O-])cn2)CCC(N)C1
InChIInChI=1S/C9H14N5O2/c1-14(3-2-7(10)6-14)9-11-4-8(5-12-9)13(15)16/h4-5,7H,2-3,6,10H2,1H3/q+1
InChIKeyMNFWRPJBPCSNSG-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.05
Rot. Bonds2

About 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine

1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine (PubChem CID 67304051) has the molecular formula C9H14N5O2+ and a molecular weight of 224.24 g/mol. Its IUPAC name is 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine.

Molecular Properties

Compound Name1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine
PubChem CID67304051
Molecular FormulaC9H14N5O2+
Molecular Weight224.24 g/mol
Exact Mass224.11
IUPAC Name1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine
SMILESC[N+]1(c2ncc([N+](=O)[O-])cn2)CCC(N)C1
InChIInChI=1S/C9H14N5O2/c1-14(3-2-7(10)6-14)9-11-4-8(5-12-9)13(15)16/h4-5,7H,2-3,6,10H2,1H3/q+1
InChIKeyMNFWRPJBPCSNSG-UHFFFAOYSA-N
XLogP0.05
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-3-amine
CID 91455562
4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79111606
5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
CID 63243364
4-N-(5-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591359
1-N-(3-methyl-5-nitro-2-pyridinyl)cyclopropane-1,2-diamine
CID 62475699
2-N-(3-methyl-5-nitro-2-pyridinyl)cyclohexane-1,2-diamine
CID 55080985
N-[(3-methylcyclopentyl)methyl]-5-nitropyrimidin-2-amine
CID 107414046
6-methyl-3-nitro-5,6,7,8-tetrahydroquinoline
CID 15462861
N-(3-cyclopropylpropyl)-5-nitropyrimidin-2-amine
CID 104626084
3-[(5-nitro-2-pyridinyl)oxy]cyclohexan-1-amine
CID 79465633
N-(4-aminocyclohexyl)-2-methyl-5-nitropyridine-3-carboxamide;hydrochloride
CID 119477616

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine?
The IUPAC name of 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine (CID 67304051) is 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine.
What is the SMILES notation for 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine?
The canonical SMILES for 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine is C[N+]1(c2ncc([N+](=O)[O-])cn2)CCC(N)C1.
What is the InChIKey of 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine?
The InChIKey is MNFWRPJBPCSNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O2/c1-14(3-2-7(10)6-14)9-11-4-8(5-12-9)13(15)16/h4-5,7H,2-3,6,10H2,1H3/q+1.
What are the key properties of 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine?
1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine has a molecular weight of 224.24 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(5-nitropyrimidin-2-yl)pyrrolidin-1-ium-3-amine is sourced from PubChem (CID 67304051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).