5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione

C12H8N4O6 — CID 30619595

IUPAC5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(/N=C/c2cc3c(c([N+](=O)[O-])c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C12H8N4O6/c17-11-7(4-14-12(18)15-11)13-3-6-1-8(16(19)20)10-9(2-6)21-5-22-10/h1-4H,5H2,(H2,14,15,17,18)/b13-3+
InChIKeyDRKYVBOJSSLSSN-QLKAYGNNSA-N
MW304.22 g/mol
LogP0.45
Rot. Bonds3

About 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione

5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione (PubChem CID 30619595) has the molecular formula C12H8N4O6 and a molecular weight of 304.22 g/mol. Its IUPAC name is 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione
PubChem CID30619595
Molecular FormulaC12H8N4O6
Molecular Weight304.22 g/mol
Exact Mass304.04
IUPAC Name5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(/N=C/c2cc3c(c([N+](=O)[O-])c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C12H8N4O6/c17-11-7(4-14-12(18)15-11)13-3-6-1-8(16(19)20)10-9(2-6)21-5-22-10/h1-4H,5H2,(H2,14,15,17,18)/b13-3+
InChIKeyDRKYVBOJSSLSSN-QLKAYGNNSA-N
XLogP0.45
TPSA139.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[(E)-(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5333683
(5Z)-2-imino-5-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidin-4-one
CID 154791244
5-[[6-[(2,4-dioxo-1H-pyrimidin-5-yl)iminomethyl]-2-pyridinyl]methylideneamino]-1H-pyrimidine-2,4-dione
CID 139060092
(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
CID 87843817
7-nitro-1,3-benzodioxole-5-carboxamide
CID 116987947
4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976596
1-(7-nitro-1,3-benzodioxol-5-yl)propan-2-one
CID 116987901
3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine
CID 2833847
N-(2-fluorophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 825715
N-[(7-nitro-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 116987853
6-[2-[4-(naphthalen-1-yliminomethyl)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5091211
N-(4-bromophenyl)-1-(6-nitro-1,3-benzodioxol-5-yl)methanimine
CID 684291

Frequently Asked Questions

What is the IUPAC name of 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione (CID 30619595) is 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(/N=C/c2cc3c(c([N+](=O)[O-])c2)OCO3)c(=O)[nH]1.
What is the InChIKey of 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione?
The InChIKey is DRKYVBOJSSLSSN-QLKAYGNNSA-N. The full InChI is InChI=1S/C12H8N4O6/c17-11-7(4-14-12(18)15-11)13-3-6-1-8(16(19)20)10-9(2-6)21-5-22-10/h1-4H,5H2,(H2,14,15,17,18)/b13-3+.
What are the key properties of 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione?
5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione has a molecular weight of 304.22 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 30619595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).