2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline

C12H13N3O3 — CID 60720638

IUPAC2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2ccc([N+](=O)[O-])cc2C)on1
InChIInChI=1S/C12H13N3O3/c1-8-5-10(15(16)17)3-4-12(8)13-7-11-6-9(2)14-18-11/h3-6,13H,7H2,1-2H3
InChIKeyCWYWBVMQQWPBAH-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.81
Rot. Bonds4

About 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline

2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline (PubChem CID 60720638) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
PubChem CID60720638
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2ccc([N+](=O)[O-])cc2C)on1
InChIInChI=1S/C12H13N3O3/c1-8-5-10(15(16)17)3-4-12(8)13-7-11-6-9(2)14-18-11/h3-6,13H,7H2,1-2H3
InChIKeyCWYWBVMQQWPBAH-UHFFFAOYSA-N
XLogP2.81
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.81
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

N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitroaniline
CID 60720600
5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-fluoro-5-methoxy-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 103883309
5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 66099465
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
N-[(5-chlorofuran-2-yl)methyl]-2-methyl-5-nitroaniline
CID 60780449
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471532
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline (CID 60720638) is 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline is Cc1cc(CNc2ccc([N+](=O)[O-])cc2C)on1.
What is the InChIKey of 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is CWYWBVMQQWPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-5-10(15(16)17)3-4-12(8)13-7-11-6-9(2)14-18-11/h3-6,13H,7H2,1-2H3.
What are the key properties of 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline?
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 247.25 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 60720638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).