N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline

C13H16N2O4 — CID 58604544

IUPACN-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline
SMILESO=[N+]([O-])c1cccc(OC[C@@H]2CO2)c1NCC1CC1
InChIInChI=1S/C13H16N2O4/c16-15(17)11-2-1-3-12(19-8-10-7-18-10)13(11)14-6-9-4-5-9/h1-3,9-10,14H,4-8H2/t10-/m0/s1
InChIKeyMZMPQWLWXUCACJ-JTQLQIEISA-N
MW264.28 g/mol
LogP2.19
Rot. Bonds7

About N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline

N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline (PubChem CID 58604544) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline
PubChem CID58604544
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline
SMILESO=[N+]([O-])c1cccc(OC[C@@H]2CO2)c1NCC1CC1
InChIInChI=1S/C13H16N2O4/c16-15(17)11-2-1-3-12(19-8-10-7-18-10)13(11)14-6-9-4-5-9/h1-3,9-10,14H,4-8H2/t10-/m0/s1
InChIKeyMZMPQWLWXUCACJ-JTQLQIEISA-N
XLogP2.19
TPSA76.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.19
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline?
The IUPAC name of N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline (CID 58604544) is N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline.
What is the SMILES notation for N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline?
The canonical SMILES for N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline is O=[N+]([O-])c1cccc(OC[C@@H]2CO2)c1NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline?
The InChIKey is MZMPQWLWXUCACJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O4/c16-15(17)11-2-1-3-12(19-8-10-7-18-10)13(11)14-6-9-4-5-9/h1-3,9-10,14H,4-8H2/t10-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline?
N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline has a molecular weight of 264.28 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-nitro-6-[[(2S)-oxiran-2-yl]methoxy]aniline is sourced from PubChem (CID 58604544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).