6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one

C15H9ClN4O4 — CID 135632034

IUPAC6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)nc(Cl)[nH]1
InChIInChI=1S/C15H9ClN4O4/c16-14-17-13(18-15(21)19-14)9-1-5-11(6-2-9)24-12-7-3-10(4-8-12)20(22)23/h1-8H,(H,17,18,19,21)
InChIKeyPRAYPANYNDEFEV-UHFFFAOYSA-N
MW344.71 g/mol
LogP3.19
Rot. Bonds4

About 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one

6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 135632034) has the molecular formula C15H9ClN4O4 and a molecular weight of 344.71 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID135632034
Molecular FormulaC15H9ClN4O4
Molecular Weight344.71 g/mol
Exact Mass344.03
IUPAC Name6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one
SMILESO=c1nc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)nc(Cl)[nH]1
InChIInChI=1S/C15H9ClN4O4/c16-14-17-13(18-15(21)19-14)9-1-5-11(6-2-9)24-12-7-3-10(4-8-12)20(22)23/h1-8H,(H,17,18,19,21)
InChIKeyPRAYPANYNDEFEV-UHFFFAOYSA-N
XLogP3.19
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 53.19
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'}

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Related Compounds

2,4,6-tris[4-(4-nitrophenoxy)phenyl]pyridine
CID 71623316
2-[4-(4-nitrophenoxy)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82251885
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 11980146
4-[4-[4-[4-[2-(4-carboxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 135645773
4-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenoxy]benzoate
CID 7371151
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
5-(4-nitrophenyl)-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,2,4-oxadiazole
CID 25254807
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine
CID 2053817
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one (CID 135632034) is 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one is O=c1nc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)nc(Cl)[nH]1.
What is the InChIKey of 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is PRAYPANYNDEFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O4/c16-14-17-13(18-15(21)19-14)9-1-5-11(6-2-9)24-12-7-3-10(4-8-12)20(22)23/h1-8H,(H,17,18,19,21).
What are the key properties of 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one?
6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 344.71 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(4-nitrophenoxy)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 135632034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).