1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one

C10H14N4O4 — CID 60726597

IUPAC1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C10H14N4O4/c15-10(13-3-5-18-6-4-13)1-2-12-7-9(11-8-12)14(16)17/h7-8H,1-6H2
InChIKeyPKFRKQRCYDGMMX-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.04
Rot. Bonds4

About 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one

1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one (PubChem CID 60726597) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one
PubChem CID60726597
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C10H14N4O4/c15-10(13-3-5-18-6-4-13)1-2-12-7-9(11-8-12)14(16)17/h7-8H,1-6H2
InChIKeyPKFRKQRCYDGMMX-UHFFFAOYSA-N
XLogP0.04
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.04
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-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one (CID 60726597) is 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one is O=C(CCn1cnc([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is PKFRKQRCYDGMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c15-10(13-3-5-18-6-4-13)1-2-12-7-9(11-8-12)14(16)17/h7-8H,1-6H2.
What are the key properties of 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one?
1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 254.25 g/mol, XLogP of 0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-(4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 60726597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).