N-(benzotriazol-1-ylmethyl)-3-nitroaniline

C13H11N5O2 — CID 682154

IUPACN-(benzotriazol-1-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NCn2nnc3ccccc32)c1
InChIInChI=1S/C13H11N5O2/c19-18(20)11-5-3-4-10(8-11)14-9-17-13-7-2-1-6-12(13)15-16-17/h1-8,14H,9H2
InChIKeyFSJMZFUALNDQSF-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.41
Rot. Bonds4

About N-(benzotriazol-1-ylmethyl)-3-nitroaniline

N-(benzotriazol-1-ylmethyl)-3-nitroaniline (PubChem CID 682154) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-3-nitroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-3-nitroaniline
PubChem CID682154
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC NameN-(benzotriazol-1-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NCn2nnc3ccccc32)c1
InChIInChI=1S/C13H11N5O2/c19-18(20)11-5-3-4-10(8-11)14-9-17-13-7-2-1-6-12(13)15-16-17/h1-8,14H,9H2
InChIKeyFSJMZFUALNDQSF-UHFFFAOYSA-N
XLogP2.41
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.41
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-3-nitroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-3-nitroaniline (CID 682154) is N-(benzotriazol-1-ylmethyl)-3-nitroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-3-nitroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-3-nitroaniline is O=[N+]([O-])c1cccc(NCn2nnc3ccccc32)c1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-3-nitroaniline?
The InChIKey is FSJMZFUALNDQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c19-18(20)11-5-3-4-10(8-11)14-9-17-13-7-2-1-6-12(13)15-16-17/h1-8,14H,9H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-3-nitroaniline?
N-(benzotriazol-1-ylmethyl)-3-nitroaniline has a molecular weight of 269.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-3-nitroaniline is sourced from PubChem (CID 682154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).