4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide

C9H7Cl3N2O4 — CID 786413

IUPAC4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
SMILESO=C(N[C@H](O)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7Cl3N2O4/c10-9(11,12)8(16)13-7(15)5-1-3-6(4-2-5)14(17)18/h1-4,8,16H,(H,13,15)/t8-/m1/s1
InChIKeyXOVBJXQYZBZXFC-MRVPVSSYSA-N
MW313.52 g/mol
LogP2.01
Rot. Bonds3

About 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide

4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide (PubChem CID 786413) has the molecular formula C9H7Cl3N2O4 and a molecular weight of 313.52 g/mol. Its IUPAC name is 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
PubChem CID786413
Molecular FormulaC9H7Cl3N2O4
Molecular Weight313.52 g/mol
Exact Mass311.95
IUPAC Name4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
SMILESO=C(N[C@H](O)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7Cl3N2O4/c10-9(11,12)8(16)13-7(15)5-1-3-6(4-2-5)14(17)18/h1-4,8,16H,(H,13,15)/t8-/m1/s1
InChIKeyXOVBJXQYZBZXFC-MRVPVSSYSA-N
XLogP2.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-4-nitrobenzamide
CID 676068
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide
CID 27340054
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
4-nitrobenzohydrazide;hydrochloride
CID 172718286

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide?
The IUPAC name of 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide (CID 786413) is 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide?
The canonical SMILES for 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide is O=C(N[C@H](O)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide?
The InChIKey is XOVBJXQYZBZXFC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H7Cl3N2O4/c10-9(11,12)8(16)13-7(15)5-1-3-6(4-2-5)14(17)18/h1-4,8,16H,(H,13,15)/t8-/m1/s1.
What are the key properties of 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide?
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide has a molecular weight of 313.52 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide is sourced from PubChem (CID 786413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).