N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine

C11H11N3O3 — CID 86008495

IUPACN,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
SMILESCN(C)C=Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H11N3O3/c1-13(2)6-5-11-12-9-7-8(14(15)16)3-4-10(9)17-11/h3-7H,1-2H3
InChIKeyZFPRORZWMUCYAM-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.27
Rot. Bonds3

About N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine

N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine (PubChem CID 86008495) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
PubChem CID86008495
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC NameN,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
SMILESCN(C)C=Cc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H11N3O3/c1-13(2)6-5-11-12-9-7-8(14(15)16)3-4-10(9)17-11/h3-7H,1-2H3
InChIKeyZFPRORZWMUCYAM-UHFFFAOYSA-N
XLogP2.27
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.27
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'}

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Related Compounds

2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
CID 135689520
2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832260
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1,3-benzoxazole
CID 8832196
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832291
2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832213
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
(E)-2-(2-chloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 11310699
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
N,N-dimethyl-2-(2-methyl-5-nitrophenyl)ethenamine
CID 123915141

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine?
The IUPAC name of N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine (CID 86008495) is N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine.
What is the SMILES notation for N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine?
The canonical SMILES for N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine is CN(C)C=Cc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine?
The InChIKey is ZFPRORZWMUCYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-13(2)6-5-11-12-9-7-8(14(15)16)3-4-10(9)17-11/h3-7H,1-2H3.
What are the key properties of N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine?
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine has a molecular weight of 233.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine is sourced from PubChem (CID 86008495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).