1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine

C10H9N5O5 — CID 106398975

IUPAC1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ncon2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O5/c16-14(17)8-2-1-7(9(3-8)15(18)19)4-11-5-10-12-6-20-13-10/h1-3,6,11H,4-5H2
InChIKeyXJCREFFILAULBO-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.18
Rot. Bonds6

About 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine

1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine (PubChem CID 106398975) has the molecular formula C10H9N5O5 and a molecular weight of 279.21 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
PubChem CID106398975
Molecular FormulaC10H9N5O5
Molecular Weight279.21 g/mol
Exact Mass279.06
IUPAC Name1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2ncon2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N5O5/c16-14(17)8-2-1-7(9(3-8)15(18)19)4-11-5-10-12-6-20-13-10/h1-3,6,11H,4-5H2
InChIKeyXJCREFFILAULBO-UHFFFAOYSA-N
XLogP1.18
TPSA137.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

1-(2-methoxy-5-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399397
N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183485
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyridin-2-amine
CID 106402960
1-(2,4-dinitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 66222628
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66222624
N-[(4-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395819
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 66221565
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
The IUPAC name of 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine (CID 106398975) is 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine is O=[N+]([O-])c1ccc(CNCc2ncon2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
The InChIKey is XJCREFFILAULBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O5/c16-14(17)8-2-1-7(9(3-8)15(18)19)4-11-5-10-12-6-20-13-10/h1-3,6,11H,4-5H2.
What are the key properties of 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine?
1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine has a molecular weight of 279.21 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine is sourced from PubChem (CID 106398975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).