[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate

C15H13NO5 — CID 155682316

IUPAC[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
SMILESO=C(O)O[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H13NO5/c17-15(18)21-14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKeySPGQZKRXNVZZSS-AWEZNQCLSA-N
MW287.27 g/mol
LogP3.57
Rot. Bonds5

About [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate

[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate (PubChem CID 155682316) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
PubChem CID155682316
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
SMILESO=C(O)O[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H13NO5/c17-15(18)21-14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
InChIKeySPGQZKRXNVZZSS-AWEZNQCLSA-N
XLogP3.57
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(4-nitrophenyl)methoxy]-2-phenylethanol
CID 70261241
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
CID 69115443
[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
CID 178081845
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
CID 175053604
1,2-diphenylethoxy-[(4-nitrophenoxy)carbonyloxymethyl]phosphinic acid
CID 87705770
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
[(4-nitrophenyl)-phenylmethoxy] hydrogen carbonate
CID 19760090
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate?
The IUPAC name of [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate (CID 155682316) is [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate.
What is the SMILES notation for [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate?
The canonical SMILES for [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate is O=C(O)O[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate?
The InChIKey is SPGQZKRXNVZZSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13NO5/c17-15(18)21-14(12-4-2-1-3-5-12)10-11-6-8-13(9-7-11)16(19)20/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1.
What are the key properties of [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate?
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate has a molecular weight of 287.27 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate is sourced from PubChem (CID 155682316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).