[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate

C17H17NO5 — CID 67926920

IUPAC[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CCO)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-12(20)23-17-8-4-6-13(9-10-19)15(17)11-14-5-2-3-7-16(14)18(21)22/h2-8,19H,9-11H2,1H3
InChIKeyDRUDNDTWNIUJSY-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.65
Rot. Bonds6

About [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate

[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate (PubChem CID 67926920) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate
PubChem CID67926920
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(CCO)c1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-12(20)23-17-8-4-6-13(9-10-19)15(17)11-14-5-2-3-7-16(14)18(21)22/h2-8,19H,9-11H2,1H3
InChIKeyDRUDNDTWNIUJSY-UHFFFAOYSA-N
XLogP2.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-3-nitrophenyl) acetate
CID 70379964
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
nitro 2-acetyloxy-6-nitrobenzoate
CID 91533909
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
CID 159565543
methanol;(2-nitrophenyl)methanol
CID 70046885
(2-nitrophenyl)methanol
CID 11923
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
2-[2-[(2-nitrophenyl)methoxy]phenoxy]ethanol
CID 110891831
methyl 2-(2-nitrophenyl)acetate
CID 520464
N-[2-(2-nitrophenyl)ethyl]acetamide;hydrochloride
CID 119093580
bis[2-(iodomethyl)-3-nitrophenyl] carbonate
CID 87786814
[2-(hydroxymethyl)-6-nitrophenyl] 2-methylpropanoate
CID 170949276

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate?
The IUPAC name of [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate (CID 67926920) is [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate.
What is the SMILES notation for [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate?
The canonical SMILES for [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate is CC(=O)Oc1cccc(CCO)c1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate?
The InChIKey is DRUDNDTWNIUJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12(20)23-17-8-4-6-13(9-10-19)15(17)11-14-5-2-3-7-16(14)18(21)22/h2-8,19H,9-11H2,1H3.
What are the key properties of [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate?
[3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate has a molecular weight of 315.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)-2-[(2-nitrophenyl)methyl]phenyl] acetate is sourced from PubChem (CID 67926920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).