1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone

C16H15ClN2O4 — CID 25344830

IUPAC1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NC[C@H](O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4/c1-10(20)12-4-7-14(15(8-12)19(22)23)18-9-16(21)11-2-5-13(17)6-3-11/h2-8,16,18,21H,9H2,1H3/t16-/m0/s1
InChIKeyVVXLCSXQGSAHSD-INIZCTEOSA-N
MW334.76 g/mol
LogP3.60
Rot. Bonds6

About 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone

1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone (PubChem CID 25344830) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
PubChem CID25344830
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(NC[C@H](O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O4/c1-10(20)12-4-7-14(15(8-12)19(22)23)18-9-16(21)11-2-5-13(17)6-3-11/h2-8,16,18,21H,9H2,1H3/t16-/m0/s1
InChIKeyVVXLCSXQGSAHSD-INIZCTEOSA-N
XLogP3.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.60
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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Related Compounds

4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
CID 133355362
1-[3-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-fluorophenyl]ethanone
CID 110453023
2-(4-chloro-2-nitroanilino)-1-(1-methylpyrazol-4-yl)ethanol
CID 133323465
N-cyclopropyl-4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 133308155
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038
2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 119040025
(1S)-2-(5-chloro-2-nitroanilino)-1-(4-methoxyphenyl)ethanol
CID 100611705
4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid
CID 106435567
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone (CID 25344830) is 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(NC[C@H](O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is VVXLCSXQGSAHSD-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-10(20)12-4-7-14(15(8-12)19(22)23)18-9-16(21)11-2-5-13(17)6-3-11/h2-8,16,18,21H,9H2,1H3/t16-/m0/s1.
What are the key properties of 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 334.76 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 25344830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).