5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride

C12H15ClN4O3 — CID 71635908

IUPAC5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(NCC3CCNC3)nc2c1
InChIInChI=1S/C12H14N4O3.ClH/c17-16(18)9-1-2-11-10(5-9)15-12(19-11)14-7-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6-7H2,(H,14,15);1H
InChIKeyIUTBKLPORSVDNE-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.18
Rot. Bonds4

About 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride

5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride (PubChem CID 71635908) has the molecular formula C12H15ClN4O3 and a molecular weight of 298.73 g/mol. Its IUPAC name is 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
PubChem CID71635908
Molecular FormulaC12H15ClN4O3
Molecular Weight298.73 g/mol
Exact Mass298.08
IUPAC Name5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2oc(NCC3CCNC3)nc2c1
InChIInChI=1S/C12H14N4O3.ClH/c17-16(18)9-1-2-11-10(5-9)15-12(19-11)14-7-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6-7H2,(H,14,15);1H
InChIKeyIUTBKLPORSVDNE-UHFFFAOYSA-N
XLogP2.18
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride?
The IUPAC name of 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride (CID 71635908) is 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride.
What is the SMILES notation for 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride?
The canonical SMILES for 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc2oc(NCC3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride?
The InChIKey is IUTBKLPORSVDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.ClH/c17-16(18)9-1-2-11-10(5-9)15-12(19-11)14-7-8-3-4-13-6-8;/h1-2,5,8,13H,3-4,6-7H2,(H,14,15);1H.
What are the key properties of 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride?
5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride has a molecular weight of 298.73 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride is sourced from PubChem (CID 71635908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).