(3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal

C7H7N5O4 — CID 135408767

IUPAC(3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal
SMILESNc1nc(/N=C/C(C=O)[N+](=O)[O-])cc(=O)[nH]1
InChIInChI=1S/C7H7N5O4/c8-7-10-5(1-6(14)11-7)9-2-4(3-13)12(15)16/h1-4H,(H3,8,10,11,14)/b9-2+
InChIKeyYDGFMRVEVZBGHR-XNWCZRBMSA-N
MW225.16 g/mol
LogP-1.10
Rot. Bonds4

About (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal

(3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal (PubChem CID 135408767) has the molecular formula C7H7N5O4 and a molecular weight of 225.16 g/mol. Its IUPAC name is (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal.

Molecular Properties

Compound Name(3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal
PubChem CID135408767
Molecular FormulaC7H7N5O4
Molecular Weight225.16 g/mol
Exact Mass225.05
IUPAC Name(3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal
SMILESNc1nc(/N=C/C(C=O)[N+](=O)[O-])cc(=O)[nH]1
InChIInChI=1S/C7H7N5O4/c8-7-10-5(1-6(14)11-7)9-2-4(3-13)12(15)16/h1-4H,(H3,8,10,11,14)/b9-2+
InChIKeyYDGFMRVEVZBGHR-XNWCZRBMSA-N
XLogP-1.10
TPSA144.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal?
The IUPAC name of (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal (CID 135408767) is (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal.
What is the SMILES notation for (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal?
The canonical SMILES for (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal is Nc1nc(/N=C/C(C=O)[N+](=O)[O-])cc(=O)[nH]1.
What is the InChIKey of (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal?
The InChIKey is YDGFMRVEVZBGHR-XNWCZRBMSA-N. The full InChI is InChI=1S/C7H7N5O4/c8-7-10-5(1-6(14)11-7)9-2-4(3-13)12(15)16/h1-4H,(H3,8,10,11,14)/b9-2+.
What are the key properties of (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal?
(3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal has a molecular weight of 225.16 g/mol, XLogP of -1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)imino]-2-nitropropanal is sourced from PubChem (CID 135408767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).