2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C11H7N5O3 — CID 135912053

IUPAC2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(N)[nH]c1=O
InChIInChI=1S/C11H7N5O3/c12-5-8-9(14-11(13)15-10(8)17)6-2-1-3-7(4-6)16(18)19/h1-4H,(H3,13,14,15,17)
InChIKeyIMZGGWBVOMZETK-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.80
Rot. Bonds2

About 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135912053) has the molecular formula C11H7N5O3 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135912053
Molecular FormulaC11H7N5O3
Molecular Weight257.21 g/mol
Exact Mass257.05
IUPAC Name2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(N)[nH]c1=O
InChIInChI=1S/C11H7N5O3/c12-5-8-9(14-11(13)15-10(8)17)6-2-1-3-7(4-6)16(18)19/h1-4H,(H3,13,14,15,17)
InChIKeyIMZGGWBVOMZETK-UHFFFAOYSA-N
XLogP0.80
TPSA138.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', '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 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135912053) is 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc([N+](=O)[O-])c2)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is IMZGGWBVOMZETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3/c12-5-8-9(14-11(13)15-10(8)17)6-2-1-3-7(4-6)16(18)19/h1-4H,(H3,13,14,15,17).
What are the key properties of 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 257.21 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-nitrophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135912053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).