methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine

C14H17N3O5 — CID 142140953

IUPACmethyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine
SMILESCC(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)co1.COC=O
InChIInChI=1S/C12H13N3O3.C2H4O2/c1-8(2)13-12-14-11(7-18-12)9-3-5-10(6-4-9)15(16)17;1-4-2-3/h3-8H,1-2H3,(H,13,14);2H,1H3
InChIKeyRNOLYNNDOUGNBA-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.86
Rot. Bonds5

About methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine

methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine (PubChem CID 142140953) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine.

Molecular Properties

Compound Namemethyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine
PubChem CID142140953
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Namemethyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine
SMILESCC(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)co1.COC=O
InChIInChI=1S/C12H13N3O3.C2H4O2/c1-8(2)13-12-14-11(7-18-12)9-3-5-10(6-4-9)15(16)17;1-4-2-3/h3-8H,1-2H3,(H,13,14);2H,1H3
InChIKeyRNOLYNNDOUGNBA-UHFFFAOYSA-N
XLogP2.86
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(4-nitrophenyl)-1,3-oxazole
CID 102974582
3-(4-nitrophenyl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268596
4-(4-nitrophenyl)oxadiazole
CID 18950797
1-[2-methyl-6-(4-nitrophenyl)-3-pyridinyl]ethanol
CID 66490091
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-oxazol-4-amine
CID 14269277
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
3-(4-nitrophenyl)oxazin-6-one
CID 759154
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239538
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
2-methyl-5-(4-nitrophenyl)-1,3-oxazole-4-carbaldehyde
CID 20623543

Frequently Asked Questions

What is the IUPAC name of methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine?
The IUPAC name of methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine (CID 142140953) is methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine.
What is the SMILES notation for methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine?
The canonical SMILES for methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine is CC(C)Nc1nc(-c2ccc([N+](=O)[O-])cc2)co1.COC=O.
What is the InChIKey of methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine?
The InChIKey is RNOLYNNDOUGNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C2H4O2/c1-8(2)13-12-14-11(7-18-12)9-3-5-10(6-4-9)15(16)17;1-4-2-3/h3-8H,1-2H3,(H,13,14);2H,1H3.
What are the key properties of methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine?
methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine has a molecular weight of 307.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;4-(4-nitrophenyl)-N-propan-2-yl-1,3-oxazol-2-amine is sourced from PubChem (CID 142140953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).