N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline

C14H17N3O4 — CID 106373842

IUPACN-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline
SMILESCCCOc1cccc(NCc2ncc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-3-7-20-12-6-4-5-11(14(12)17(18)19)15-9-13-16-8-10(2)21-13/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyVKYOYXCVRQLJOT-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.29
Rot. Bonds7

About N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline (PubChem CID 106373842) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline
PubChem CID106373842
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline
SMILESCCCOc1cccc(NCc2ncc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O4/c1-3-7-20-12-6-4-5-11(14(12)17(18)19)15-9-13-16-8-10(2)21-13/h4-6,8,15H,3,7,9H2,1-2H3
InChIKeyVKYOYXCVRQLJOT-UHFFFAOYSA-N
XLogP3.29
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.29
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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Related Compounds

2-nitro-N-pent-3-ynyl-3-propoxyaniline
CID 116644435
N-ethyl-3-heptoxy-2-nitroaniline
CID 80861681
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
CID 106373840
2-nitro-3-propoxy-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106215147
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
3-hexoxy-N-methyl-2-nitroaniline
CID 80860852
3-but-3-enoxy-N-ethyl-2-nitroaniline
CID 80862115
3-(2-cyclopropylethoxy)-2-nitro-N-propylaniline
CID 106207575
1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 106373800
2-chloro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
CID 167970186
N-ethyl-3-(2-fluoro-3-methylphenoxy)-2-nitroaniline
CID 107662799

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline?
The IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline (CID 106373842) is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline.
What is the SMILES notation for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline?
The canonical SMILES for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline is CCCOc1cccc(NCc2ncc(C)o2)c1[N+](=O)[O-].
What is the InChIKey of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline?
The InChIKey is VKYOYXCVRQLJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-7-20-12-6-4-5-11(14(12)17(18)19)15-9-13-16-8-10(2)21-13/h4-6,8,15H,3,7,9H2,1-2H3.
What are the key properties of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline?
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline has a molecular weight of 291.31 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitro-3-propoxyaniline is sourced from PubChem (CID 106373842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).