10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione

C17H9ClN4O4 — CID 1114144

IUPAC10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1nc2n(-c3cccc(Cl)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H9ClN4O4/c18-10-2-1-3-11(8-10)21-14-5-4-12(22(25)26)6-9(14)7-13-15(21)19-17(24)20-16(13)23/h1-8H,(H,20,23,24)
InChIKeyBRCGPVHRBGGGPW-UHFFFAOYSA-N
MW368.74 g/mol
LogP2.74
Rot. Bonds2

About 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione

10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 1114144) has the molecular formula C17H9ClN4O4 and a molecular weight of 368.74 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
PubChem CID1114144
Molecular FormulaC17H9ClN4O4
Molecular Weight368.74 g/mol
Exact Mass368.03
IUPAC Name10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1nc2n(-c3cccc(Cl)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H9ClN4O4/c18-10-2-1-3-11(8-10)21-14-5-4-12(22(25)26)6-9(14)7-13-15(21)19-17(24)20-16(13)23/h1-8H,(H,20,23,24)
InChIKeyBRCGPVHRBGGGPW-UHFFFAOYSA-N
XLogP2.74
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione (CID 1114144) is 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione is O=c1nc2n(-c3cccc(Cl)c3)c3ccc([N+](=O)[O-])cc3cc-2c(=O)[nH]1.
What is the InChIKey of 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is BRCGPVHRBGGGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4O4/c18-10-2-1-3-11(8-10)21-14-5-4-12(22(25)26)6-9(14)7-13-15(21)19-17(24)20-16(13)23/h1-8H,(H,20,23,24).
What are the key properties of 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione?
10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 368.74 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chlorophenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 1114144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).