(4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione

C15H13F2N3O5 — CID 7590806

IUPAC(4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
SMILESO=C1NC2=C(C(=O)CCC2)[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N1
InChIInChI=1S/C15H13F2N3O5/c16-14(17)25-11-5-4-7(20(23)24)6-8(11)13-12-9(18-15(22)19-13)2-1-3-10(12)21/h4-6,13-14H,1-3H2,(H2,18,19,22)/t13-/m0/s1
InChIKeyRHSYZJWDVRFDHB-ZDUSSCGKSA-N
MW353.28 g/mol
LogP2.56
Rot. Bonds4

About (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione

(4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione (PubChem CID 7590806) has the molecular formula C15H13F2N3O5 and a molecular weight of 353.28 g/mol. Its IUPAC name is (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione.

Molecular Properties

Compound Name(4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
PubChem CID7590806
Molecular FormulaC15H13F2N3O5
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Name(4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
SMILESO=C1NC2=C(C(=O)CCC2)[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N1
InChIInChI=1S/C15H13F2N3O5/c16-14(17)25-11-5-4-7(20(23)24)6-8(11)13-12-9(18-15(22)19-13)2-1-3-10(12)21/h4-6,13-14H,1-3H2,(H2,18,19,22)/t13-/m0/s1
InChIKeyRHSYZJWDVRFDHB-ZDUSSCGKSA-N
XLogP2.56
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
The IUPAC name of (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione (CID 7590806) is (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione.
What is the SMILES notation for (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
The canonical SMILES for (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione is O=C1NC2=C(C(=O)CCC2)[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)N1.
What is the InChIKey of (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
The InChIKey is RHSYZJWDVRFDHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13F2N3O5/c16-14(17)25-11-5-4-7(20(23)24)6-8(11)13-12-9(18-15(22)19-13)2-1-3-10(12)21/h4-6,13-14H,1-3H2,(H2,18,19,22)/t13-/m0/s1.
What are the key properties of (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione?
(4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione has a molecular weight of 353.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(difluoromethoxy)-5-nitrophenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione is sourced from PubChem (CID 7590806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).