3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile

C11H7N5O4 — CID 63812432

IUPAC3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C11H7N5O4/c12-4-8-7(2-1-3-13-8)5-15-6-9(16(19)20)10(17)14-11(15)18/h1-3,6H,5H2,(H,14,17,18)
InChIKeyHIONRIYQEYIGID-UHFFFAOYSA-N
MW273.21 g/mol
LogP-0.24
Rot. Bonds3

About 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile

3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 63812432) has the molecular formula C11H7N5O4 and a molecular weight of 273.21 g/mol. Its IUPAC name is 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID63812432
Molecular FormulaC11H7N5O4
Molecular Weight273.21 g/mol
Exact Mass273.05
IUPAC Name3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C11H7N5O4/c12-4-8-7(2-1-3-13-8)5-15-6-9(16(19)20)10(17)14-11(15)18/h1-3,6H,5H2,(H,14,17,18)
InChIKeyHIONRIYQEYIGID-UHFFFAOYSA-N
XLogP-0.24
TPSA134.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-nitro-6-[2-(3-pyridinyl)vinyl]-2,4(1H,3H)-pyrimidinedione
CID 5739814
2,4-Dioxo-1-(4-pyridinylmethyl)-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile
CID 2765658
5-nitro-6-[(E)-2-pyridin-3-ylvinyl]pyrimidine-2,4(1H,3H)-dione
CID 6227946
1,3-dimethyl-6-(methylamino)-5-[(3-pyridinylmethylene)amino]-2,4(1H,3H)-pyrimidinedione
CID 822167
5-{[(Z)-pyridin-3-ylmethylidene]amino}pyrimidine-2,4(1H,3H)-dione
CID 745142
1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]pyridin-1-ium-3-carbonitrile
CID 1211445
5-{[(Z)-pyridin-4-ylmethylidene]amino}pyrimidine-2,4(1H,3H)-dione
CID 745144
Pyrimidine, 2,4-dihydroxy-6-(3-methylpyridinium)-5-nitro-
CID 16481933
Pyrimidine, 2,4-dihydroxy-6-(4-methylpyridinium)-5-nitro-
CID 16481935
5-Nitro-1H-[2,3']bipyridinyl-6-one
CID 20550349
8-Nitro-1-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 155666856
1,3-Dimethyl-5-[4-pyridylideneamino]-6-aminouracil
CID 267099

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile (CID 63812432) is 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile is N#Cc1ncccc1Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is HIONRIYQEYIGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4/c12-4-8-7(2-1-3-13-8)5-15-6-9(16(19)20)10(17)14-11(15)18/h1-3,6H,5H2,(H,14,17,18).
What are the key properties of 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile?
3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 273.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63812432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).