4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline

C11H11N3O3 — CID 113220621

IUPAC4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
SMILESCc1ccc(NCc2ccno2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8-2-3-9(6-11(8)14(15)16)12-7-10-4-5-13-17-10/h2-6,12H,7H2,1H3
InChIKeyKUZMJCWMMGVODL-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.50
Rot. Bonds4

About 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline

4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline (PubChem CID 113220621) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
PubChem CID113220621
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
SMILESCc1ccc(NCc2ccno2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8-2-3-9(6-11(8)14(15)16)12-7-10-4-5-13-17-10/h2-6,12H,7H2,1H3
InChIKeyKUZMJCWMMGVODL-UHFFFAOYSA-N
XLogP2.50
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.50
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'}

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Related Compounds

2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417672
4-methyl-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-2-amine
CID 103952381
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline
CID 43785550
6-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-3-amine
CID 106418902
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
The IUPAC name of 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline (CID 113220621) is 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
The canonical SMILES for 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline is Cc1ccc(NCc2ccno2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
The InChIKey is KUZMJCWMMGVODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-2-3-9(6-11(8)14(15)16)12-7-10-4-5-13-17-10/h2-6,12H,7H2,1H3.
What are the key properties of 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline?
4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline has a molecular weight of 233.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline is sourced from PubChem (CID 113220621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).