10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione

C15H14N4O4 — CID 177447326

IUPAC10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C15H14N4O4/c1-2-3-7-18-11-5-4-6-12(19(22)23)9(11)8-10-13(18)16-15(21)17-14(10)20/h4-6,8H,2-3,7H2,1H3,(H,17,20,21)
InChIKeyXPKUONDGMSHISM-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.90
Rot. Bonds4

About 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione

10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 177447326) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione
PubChem CID177447326
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione
SMILESCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C15H14N4O4/c1-2-3-7-18-11-5-4-6-12(19(22)23)9(11)8-10-13(18)16-15(21)17-14(10)20/h4-6,8H,2-3,7H2,1H3,(H,17,20,21)
InChIKeyXPKUONDGMSHISM-UHFFFAOYSA-N
XLogP1.90
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.90
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-6-nitro-10-octylpyrimido[4,5-b]quinoline-2,4-dione
CID 100984174
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CID 135474737
[3-(1-ethyl-4-nitroindol-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 157047758
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
1-butyl-4-hydroxy-3-[(3-nitrophenyl)iminomethyl]quinolin-2-one
CID 135527730
4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one
CID 71366675
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 29309974
5-amino-1,3-dibutyl-6-nitrobenzimidazol-2-one
CID 59390300
4-nitro-1-pentylbenzotriazole
CID 70618043
3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
3-[(E)-2-(2-nitrophenyl)ethenyl]-1-pentylquinoxalin-2-one
CID 102261988
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244

Frequently Asked Questions

What is the IUPAC name of 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione (CID 177447326) is 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione is CCCCn1c2nc(=O)[nH]c(=O)c-2cc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is XPKUONDGMSHISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4/c1-2-3-7-18-11-5-4-6-12(19(22)23)9(11)8-10-13(18)16-15(21)17-14(10)20/h4-6,8H,2-3,7H2,1H3,(H,17,20,21).
What are the key properties of 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione?
10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 314.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butyl-6-nitropyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 177447326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).