[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate

C21H16N4O4 — CID 102178691

IUPAC[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate
SMILESO=C(Oc1ccccc1[C@@H](C[N+](=O)[O-])n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C21H16N4O4/c26-21(15-8-2-1-3-9-15)29-20-13-7-4-10-16(20)19(14-24(27)28)25-18-12-6-5-11-17(18)22-23-25/h1-13,19H,14H2/t19-/m1/s1
InChIKeyOJPKHCTUPNKGFP-LJQANCHMSA-N
MW388.38 g/mol
LogP3.52
Rot. Bonds6

About [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate

[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate (PubChem CID 102178691) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate
PubChem CID102178691
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate
SMILESO=C(Oc1ccccc1[C@@H](C[N+](=O)[O-])n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C21H16N4O4/c26-21(15-8-2-1-3-9-15)29-20-13-7-4-10-16(20)19(14-24(27)28)25-18-12-6-5-11-17(18)22-23-25/h1-13,19H,14H2/t19-/m1/s1
InChIKeyOJPKHCTUPNKGFP-LJQANCHMSA-N
XLogP3.52
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[(1R)-2-nitro-1-thiophen-2-ylethyl]benzotriazole
CID 102178700
benzyl 2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
CID 102178703
benzyl 2-[1-(benzotriazol-1-yl)-2-nitroethyl]pyrrole-1-carboxylate
CID 11545605
1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole
CID 102178699
1-(benzotriazol-1-yl)propyl benzoate
CID 3780036
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
(2-nitrooxyphenyl) benzoate
CID 151932386
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
2-(benzotriazol-1-yl)-2-carbazol-9-yl-1-phenylethanone
CID 3802973
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate?
The IUPAC name of [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate (CID 102178691) is [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate.
What is the SMILES notation for [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate?
The canonical SMILES for [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate is O=C(Oc1ccccc1[C@@H](C[N+](=O)[O-])n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate?
The InChIKey is OJPKHCTUPNKGFP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16N4O4/c26-21(15-8-2-1-3-9-15)29-20-13-7-4-10-16(20)19(14-24(27)28)25-18-12-6-5-11-17(18)22-23-25/h1-13,19H,14H2/t19-/m1/s1.
What are the key properties of [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate?
[2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate has a molecular weight of 388.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-1-(benzotriazol-1-yl)-2-nitroethyl]phenyl] benzoate is sourced from PubChem (CID 102178691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).