N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine

C11H13N3O4 — CID 79882875

IUPACN-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
SMILESCCOCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H13N3O4/c1-2-17-6-5-12-11-13-9-7-8(14(15)16)3-4-10(9)18-11/h3-4,7H,2,5-6H2,1H3,(H,12,13)
InChIKeyCBPKJUINPDEIFP-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.18
Rot. Bonds6

About N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine

N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 79882875) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
PubChem CID79882875
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC NameN-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
SMILESCCOCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H13N3O4/c1-2-17-6-5-12-11-13-9-7-8(14(15)16)3-4-10(9)18-11/h3-4,7H,2,5-6H2,1H3,(H,12,13)
InChIKeyCBPKJUINPDEIFP-UHFFFAOYSA-N
XLogP2.18
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 106403985
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine (CID 79882875) is N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine is CCOCCNc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is CBPKJUINPDEIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-17-6-5-12-11-13-9-7-8(14(15)16)3-4-10(9)18-11/h3-4,7H,2,5-6H2,1H3,(H,12,13).
What are the key properties of N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine?
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 251.24 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79882875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).