[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate

C14H11NO6 — CID 141055825

IUPAC[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
SMILESO=C(Oc1ccccc1CO[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C14H11NO6/c16-12-7-5-10(6-8-12)14(17)21-13-4-2-1-3-11(13)9-20-15(18)19/h1-8,16H,9H2
InChIKeyMRNIZFIPXNWLRX-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.32
Rot. Bonds5

About [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate

[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate (PubChem CID 141055825) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
PubChem CID141055825
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
SMILESO=C(Oc1ccccc1CO[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C14H11NO6/c16-12-7-5-10(6-8-12)14(17)21-13-4-2-1-3-11(13)9-20-15(18)19/h1-8,16H,9H2
InChIKeyMRNIZFIPXNWLRX-UHFFFAOYSA-N
XLogP2.32
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
CID 142827773
[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate
CID 155170544
(2-methoxyphenyl)methyl 4-hydroxybenzoate
CID 7777293
[2-(4-formylbenzoyl)oxyphenyl]methyl 4-formylbenzoate
CID 163997581
[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
CID 52920671
(2-nitrooxyphenyl) benzoate
CID 151932386
9H-fluoren-1-ylmethyl nitrate
CID 174713486
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
9H-fluoren-1-yl 4-hydroxybenzoate
CID 153455636
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516

Frequently Asked Questions

What is the IUPAC name of [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate?
The IUPAC name of [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate (CID 141055825) is [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate?
The canonical SMILES for [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate is O=C(Oc1ccccc1CO[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate?
The InChIKey is MRNIZFIPXNWLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c16-12-7-5-10(6-8-12)14(17)21-13-4-2-1-3-11(13)9-20-15(18)19/h1-8,16H,9H2.
What are the key properties of [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate?
[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate has a molecular weight of 289.24 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 141055825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).