N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine

C13H12N4O4 — CID 106388770

IUPACN-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCc1cnc(C(C)Nc2nc3cc([N+](=O)[O-])ccc3o2)o1
InChIInChI=1S/C13H12N4O4/c1-7-6-14-12(20-7)8(2)15-13-16-10-5-9(17(18)19)3-4-11(10)21-13/h3-6,8H,1-2H3,(H,15,16)
InChIKeyMXZWWQNVMFYGEF-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.21
Rot. Bonds4

About N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine

N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 106388770) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
PubChem CID106388770
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC NameN-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCc1cnc(C(C)Nc2nc3cc([N+](=O)[O-])ccc3o2)o1
InChIInChI=1S/C13H12N4O4/c1-7-6-14-12(20-7)8(2)15-13-16-10-5-9(17(18)19)3-4-11(10)21-13/h3-6,8H,1-2H3,(H,15,16)
InChIKeyMXZWWQNVMFYGEF-UHFFFAOYSA-N
XLogP3.21
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(difluoromethyl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388836
1-N,1-N,3-trimethyl-2-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79882021
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
5-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitropyridin-2-amine
CID 106388838
4-methoxy-3-[(5-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106162041
5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
CID 139785820
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitropyridin-3-amine
CID 103946656
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79884200
1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 82939171
6-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114182515
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyridine-3-carboxamide
CID 106388118

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine (CID 106388770) is N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine is Cc1cnc(C(C)Nc2nc3cc([N+](=O)[O-])ccc3o2)o1.
What is the InChIKey of N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is MXZWWQNVMFYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-7-6-14-12(20-7)8(2)15-13-16-10-5-9(17(18)19)3-4-11(10)21-13/h3-6,8H,1-2H3,(H,15,16).
What are the key properties of N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 288.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106388770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).