N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine

C12H14N4O3 — CID 79881770

IUPACN-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine
SMILESCCN(c1nc2c([N+](=O)[O-])cccc2o1)C1CNC1
InChIInChI=1S/C12H14N4O3/c1-2-15(8-6-13-7-8)12-14-11-9(16(17)18)4-3-5-10(11)19-12/h3-5,8,13H,2,6-7H2,1H3
InChIKeyYCBBHPHIQTZEGM-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.53
Rot. Bonds4

About N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine

N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881770) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79881770
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine
SMILESCCN(c1nc2c([N+](=O)[O-])cccc2o1)C1CNC1
InChIInChI=1S/C12H14N4O3/c1-2-15(8-6-13-7-8)12-14-11-9(16(17)18)4-3-5-10(11)19-12/h3-5,8,13H,2,6-7H2,1H3
InChIKeyYCBBHPHIQTZEGM-UHFFFAOYSA-N
XLogP1.53
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.53
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,N'-dimethyl-N'-(4-nitro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 79882155
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
CID 66182840
N-(azetidin-3-yl)-N-ethyl-7-fluoro-5-nitroquinolin-8-amine
CID 83163760
N-(2-fluoro-6-nitrophenyl)-N-propylazetidin-3-amine
CID 112740791
N-(2,3-difluoro-6-nitrophenyl)-N-ethylazetidin-3-amine
CID 66181559
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine
CID 102771398
3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
CID 79883582
N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883777
N-(azetidin-3-yl)-2-chloro-N-ethyl-6-nitrobenzamide
CID 66184247
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine (CID 79881770) is N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine is CCN(c1nc2c([N+](=O)[O-])cccc2o1)C1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is YCBBHPHIQTZEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-2-15(8-6-13-7-8)12-14-11-9(16(17)18)4-3-5-10(11)19-12/h3-5,8,13H,2,6-7H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine?
N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 262.27 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-ethyl-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).