1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone

C17H16N2O6 — CID 124567992

IUPAC1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone
SMILESO=C(C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C17H16N2O6/c20-15(16-2-1-8-25-16)10-14-11-24-9-7-18(14)17(21)12-3-5-13(6-4-12)19(22)23/h1-6,8,14H,7,9-11H2/t14-/m0/s1
InChIKeyMZULIHPWPKFCAN-AWEZNQCLSA-N
MW344.32 g/mol
LogP2.30
Rot. Bonds5

About 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone

1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone (PubChem CID 124567992) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone
PubChem CID124567992
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone
SMILESO=C(C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C17H16N2O6/c20-15(16-2-1-8-25-16)10-14-11-24-9-7-18(14)17(21)12-3-5-13(6-4-12)19(22)23/h1-6,8,14H,7,9-11H2/t14-/m0/s1
InChIKeyMZULIHPWPKFCAN-AWEZNQCLSA-N
XLogP2.30
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone?
The IUPAC name of 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone (CID 124567992) is 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone is O=C(C[C@H]1COCCN1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone?
The InChIKey is MZULIHPWPKFCAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-15(16-2-1-8-25-16)10-14-11-24-9-7-18(14)17(21)12-3-5-13(6-4-12)19(22)23/h1-6,8,14H,7,9-11H2/t14-/m0/s1.
What are the key properties of 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone?
1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone has a molecular weight of 344.32 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[(3S)-4-(4-nitrobenzoyl)morpholin-3-yl]ethanone is sourced from PubChem (CID 124567992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).