1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one

C12H12N4O3 — CID 79355034

IUPAC1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(Cc2ccc(N)nc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-4-12(17)15(7-10(8)16(18)19)6-9-2-3-11(13)14-5-9/h2-5,7H,6H2,1H3,(H2,13,14)
InChIKeyKVAJBZINOGPPOR-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.09
Rot. Bonds3

About 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one

1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 79355034) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
PubChem CID79355034
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(Cc2ccc(N)nc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-4-12(17)15(7-10(8)16(18)19)6-9-2-3-11(13)14-5-9/h2-5,7H,6H2,1H3,(H2,13,14)
InChIKeyKVAJBZINOGPPOR-UHFFFAOYSA-N
XLogP1.09
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.09
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

1-[(2-hydrazinyl-4-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355238
1-[(2-hydrazinyl-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 79355556
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carbohydrazide
CID 79351546
5-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]pyridin-2-amine
CID 114416743
1-(2-chloroethyl)-4-methyl-5-nitropyridin-2-one
CID 79355843
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
1-(1-aminopropan-2-yl)-4-methyl-5-nitropyridin-2-one
CID 82146806
4-methyl-1-[2-(N-methylanilino)ethyl]-5-nitropyridin-2-one
CID 167981187
5-[(2-methyl-3-nitrophenoxy)methyl]pyridin-2-amine
CID 62195557
5-[(2-nitrophenyl)sulfanylmethyl]pyridin-2-amine
CID 62187535
5-[(4-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]oxolane-2-carboxylic acid
CID 79356052

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one (CID 79355034) is 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(Cc2ccc(N)nc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is KVAJBZINOGPPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-4-12(17)15(7-10(8)16(18)19)6-9-2-3-11(13)14-5-9/h2-5,7H,6H2,1H3,(H2,13,14).
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one?
1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 260.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 79355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).