[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate

C15H14N2O5 — CID 155170544

IUPAC[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate
SMILESNCc1cc(CO[N+](=O)[O-])ccc1OC(=O)c1ccccc1
InChIInChI=1S/C15H14N2O5/c16-9-13-8-11(10-21-17(19)20)6-7-14(13)22-15(18)12-4-2-1-3-5-12/h1-8H,9-10,16H2
InChIKeyMRDVWMTTZZAFJG-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.07
Rot. Bonds6

About [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate

[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate (PubChem CID 155170544) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate
PubChem CID155170544
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate
SMILESNCc1cc(CO[N+](=O)[O-])ccc1OC(=O)c1ccccc1
InChIInChI=1S/C15H14N2O5/c16-9-13-8-11(10-21-17(19)20)6-7-14(13)22-15(18)12-4-2-1-3-5-12/h1-8H,9-10,16H2
InChIKeyMRDVWMTTZZAFJG-UHFFFAOYSA-N
XLogP2.07
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.07
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-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
CID 141055825
(2-nitrooxyphenyl) benzoate
CID 151932386
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
[3-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56673410
(4,5-dicyano-2-nitrophenyl) benzoate
CID 13007070
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516
(4-acetylphenyl)methyl nitrate
CID 58158806
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate?
The IUPAC name of [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate (CID 155170544) is [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate.
What is the SMILES notation for [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate?
The canonical SMILES for [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate is NCc1cc(CO[N+](=O)[O-])ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate?
The InChIKey is MRDVWMTTZZAFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c16-9-13-8-11(10-21-17(19)20)6-7-14(13)22-15(18)12-4-2-1-3-5-12/h1-8H,9-10,16H2.
What are the key properties of [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate?
[2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate has a molecular weight of 302.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-(nitrooxymethyl)phenyl] benzoate is sourced from PubChem (CID 155170544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).