(1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine

C15H15N3O3 — CID 11000605

IUPAC(1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine
SMILESCN(C)/C=C/C=C/c1ncc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H15N3O3/c1-17(2)10-4-3-5-15-16-11-14(21-15)12-6-8-13(9-7-12)18(19)20/h3-11H,1-2H3/b5-3+,10-4+
InChIKeyZJAOOFGWMDOCPI-OXWOXFIQSA-N
MW285.30 g/mol
LogP3.34
Rot. Bonds5

About (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine

(1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine (PubChem CID 11000605) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine
PubChem CID11000605
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine
SMILESCN(C)/C=C/C=C/c1ncc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H15N3O3/c1-17(2)10-4-3-5-15-16-11-14(21-15)12-6-8-13(9-7-12)18(19)20/h3-11H,1-2H3/b5-3+,10-4+
InChIKeyZJAOOFGWMDOCPI-OXWOXFIQSA-N
XLogP3.34
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-(4-nitrophenyl)-2-[(1Z,3E)-4-piperidin-1-ylbuta-1,3-dienyl]-1,3-oxazole
CID 10544038
4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
CID 76851670
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
2-[5-[4-(4-nitrophenyl)phenyl]-1,3-oxazol-2-yl]-2-sulfanylacetic acid
CID 21408973
2-methyl-N-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65181562
4-[[5-(4-nitrophenyl)-1,3-oxazol-2-yl]amino]benzonitrile
CID 162640026
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
4-[2-[(2-methyl-5-nitrophenyl)methyl]-1,3-oxazol-5-yl]benzonitrile
CID 149111771
5-(4-nitrophenyl)-N-trityl-1,3-oxazol-2-amine
CID 12707557
5-(4-nitrophenyl)-2-quinolin-2-yl-1,3-oxazole
CID 134952084
N,N-dimethyl-4-(4-nitrophenyl)-4-phenylbuta-1,3-dien-1-amine
CID 90893245

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine (CID 11000605) is (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine is CN(C)/C=C/C=C/c1ncc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine?
The InChIKey is ZJAOOFGWMDOCPI-OXWOXFIQSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-17(2)10-4-3-5-15-16-11-14(21-15)12-6-8-13(9-7-12)18(19)20/h3-11H,1-2H3/b5-3+,10-4+.
What are the key properties of (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine?
(1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine has a molecular weight of 285.30 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N,N-dimethyl-4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]buta-1,3-dien-1-amine is sourced from PubChem (CID 11000605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).