N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine

C11H14N4O3 — CID 79882155

IUPACN,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
SMILESCNCCN(C)c1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C11H14N4O3/c1-12-6-7-14(2)11-13-10-8(15(16)17)4-3-5-9(10)18-11/h3-5,12H,6-7H2,1-2H3
InChIKeyDZRBNWBBZYLNPL-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.39
Rot. Bonds5

About N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine

N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine (PubChem CID 79882155) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
PubChem CID79882155
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC NameN,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
SMILESCNCCN(C)c1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C11H14N4O3/c1-12-6-7-14(2)11-13-10-8(15(16)17)4-3-5-9(10)18-11/h3-5,12H,6-7H2,1-2H3
InChIKeyDZRBNWBBZYLNPL-UHFFFAOYSA-N
XLogP1.39
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.39
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

N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881770
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
2-methyl-1-methylsulfanyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 106248244
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115551200
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine (CID 79882155) is N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine is CNCCN(C)c1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
The InChIKey is DZRBNWBBZYLNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-12-6-7-14(2)11-13-10-8(15(16)17)4-3-5-9(10)18-11/h3-5,12H,6-7H2,1-2H3.
What are the key properties of N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine has a molecular weight of 250.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 79882155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).