5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride

C11H13ClN4O3 — CID 71635895

IUPAC5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(N[C@H]3CCNC3)nc2c1
InChIInChI=1S/C11H12N4O3.ClH/c16-15(17)8-1-2-10-9(5-8)14-11(18-10)13-7-3-4-12-6-7;/h1-2,5,7,12H,3-4,6H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyRFQXZCJCJKIHPY-FJXQXJEOSA-N
MW284.70 g/mol
LogP1.93
Rot. Bonds3

About 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride

5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride (PubChem CID 71635895) has the molecular formula C11H13ClN4O3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
PubChem CID71635895
Molecular FormulaC11H13ClN4O3
Molecular Weight284.70 g/mol
Exact Mass284.07
IUPAC Name5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(N[C@H]3CCNC3)nc2c1
InChIInChI=1S/C11H12N4O3.ClH/c16-15(17)8-1-2-10-9(5-8)14-11(18-10)13-7-3-4-12-6-7;/h1-2,5,7,12H,3-4,6H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyRFQXZCJCJKIHPY-FJXQXJEOSA-N
XLogP1.93
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.93
H-Bond Donors ≤ 52
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

5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823
N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 62381342
5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635922
5-nitro-2-[(3S)-pyrrolidin-3-yl]oxy-1,3-benzoxazole;hydrochloride
CID 71635918
6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71635770
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71635955
5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
CID 71636136
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
The IUPAC name of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride (CID 71635895) is 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride.
What is the SMILES notation for 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
The canonical SMILES for 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc2oc(N[C@H]3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
The InChIKey is RFQXZCJCJKIHPY-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H12N4O3.ClH/c16-15(17)8-1-2-10-9(5-8)14-11(18-10)13-7-3-4-12-6-7;/h1-2,5,7,12H,3-4,6H2,(H,13,14);1H/t7-;/m0./s1.
What are the key properties of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride?
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride has a molecular weight of 284.70 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride is sourced from PubChem (CID 71635895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).