4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine

C12H14N4O3 — CID 103577604

IUPAC4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
SMILESCC1CN(c2nc3ccc([N+](=O)[O-])cc3o2)CC1N
InChIInChI=1S/C12H14N4O3/c1-7-5-15(6-9(7)13)12-14-10-3-2-8(16(17)18)4-11(10)19-12/h2-4,7,9H,5-6,13H2,1H3
InChIKeyCPDAACCLNRYRNS-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.52
Rot. Bonds2

About 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine

4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine (PubChem CID 103577604) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
PubChem CID103577604
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine
SMILESCC1CN(c2nc3ccc([N+](=O)[O-])cc3o2)CC1N
InChIInChI=1S/C12H14N4O3/c1-7-5-15(6-9(7)13)12-14-10-3-2-8(16(17)18)4-11(10)19-12/h2-4,7,9H,5-6,13H2,1H3
InChIKeyCPDAACCLNRYRNS-UHFFFAOYSA-N
XLogP1.52
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.52
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 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine (CID 103577604) is 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine is CC1CN(c2nc3ccc([N+](=O)[O-])cc3o2)CC1N.
What is the InChIKey of 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
The InChIKey is CPDAACCLNRYRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-5-15(6-9(7)13)12-14-10-3-2-8(16(17)18)4-11(10)19-12/h2-4,7,9H,5-6,13H2,1H3.
What are the key properties of 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine?
4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine has a molecular weight of 262.27 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(6-nitro-1,3-benzoxazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 103577604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).