N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine

C13H10ClN3O3S — CID 79884200

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClN3O3S/c1-7(11-4-5-12(14)21-11)15-13-16-9-3-2-8(17(18)19)6-10(9)20-13/h2-7H,1H3,(H,15,16)
InChIKeyWWXNNARFOAKTEL-UHFFFAOYSA-N
MW323.76 g/mol
LogP4.62
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79884200) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79884200
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(Cl)s1
InChIInChI=1S/C13H10ClN3O3S/c1-7(11-4-5-12(14)21-11)15-13-16-9-3-2-8(17(18)19)6-10(9)20-13/h2-7H,1H3,(H,15,16)
InChIKeyWWXNNARFOAKTEL-UHFFFAOYSA-N
XLogP4.62
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine (CID 79884200) is N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine is CC(Nc1nc2ccc([N+](=O)[O-])cc2o1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is WWXNNARFOAKTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-7(11-4-5-12(14)21-11)15-13-16-9-3-2-8(17(18)19)6-10(9)20-13/h2-7H,1H3,(H,15,16).
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 323.76 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79884200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).