N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide

C9H11F2N5O4 — CID 14853141

IUPACN-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide
SMILESNC(=O)CCNC(=O)C(F)(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N5O4/c10-9(11,7(18)13-2-1-6(12)17)5-15-4-3-14-8(15)16(19)20/h3-4H,1-2,5H2,(H2,12,17)(H,13,18)
InChIKeyYISJFBJLESRLBE-UHFFFAOYSA-N
MW291.21 g/mol
LogP-0.58
Rot. Bonds7

About N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide

N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide (PubChem CID 14853141) has the molecular formula C9H11F2N5O4 and a molecular weight of 291.21 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide
PubChem CID14853141
Molecular FormulaC9H11F2N5O4
Molecular Weight291.21 g/mol
Exact Mass291.08
IUPAC NameN-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide
SMILESNC(=O)CCNC(=O)C(F)(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H11F2N5O4/c10-9(11,7(18)13-2-1-6(12)17)5-15-4-3-14-8(15)16(19)20/h3-4H,1-2,5H2,(H2,12,17)(H,13,18)
InChIKeyYISJFBJLESRLBE-UHFFFAOYSA-N
XLogP-0.58
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
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 N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide (CID 14853141) is N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide is NC(=O)CCNC(=O)C(F)(F)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide?
The InChIKey is YISJFBJLESRLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N5O4/c10-9(11,7(18)13-2-1-6(12)17)5-15-4-3-14-8(15)16(19)20/h3-4H,1-2,5H2,(H2,12,17)(H,13,18).
What are the key properties of N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide?
N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide has a molecular weight of 291.21 g/mol, XLogP of -0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2,2-difluoro-3-(2-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 14853141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).