N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine

C13H16N4O3 — CID 79884183

IUPACN-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCN1CCC(CNc2nc3c([N+](=O)[O-])cccc3o2)C1
InChIInChI=1S/C13H16N4O3/c1-16-6-5-9(8-16)7-14-13-15-12-10(17(18)19)3-2-4-11(12)20-13/h2-4,9H,5-8H2,1H3,(H,14,15)
InChIKeyVTTAEAKOOFLWHD-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.10
Rot. Bonds4

About N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine

N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79884183) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79884183
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
SMILESCN1CCC(CNc2nc3c([N+](=O)[O-])cccc3o2)C1
InChIInChI=1S/C13H16N4O3/c1-16-6-5-9(8-16)7-14-13-15-12-10(17(18)19)3-2-4-11(12)20-13/h2-4,9H,5-8H2,1H3,(H,14,15)
InChIKeyVTTAEAKOOFLWHD-UHFFFAOYSA-N
XLogP2.10
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.10
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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Related Compounds

2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79890335
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892559
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883777
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 115990568
N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883355
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883996

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine (CID 79884183) is N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is CN1CCC(CNc2nc3c([N+](=O)[O-])cccc3o2)C1.
What is the InChIKey of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is VTTAEAKOOFLWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16-6-5-9(8-16)7-14-13-15-12-10(17(18)19)3-2-4-11(12)20-13/h2-4,9H,5-8H2,1H3,(H,14,15).
What are the key properties of N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine?
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79884183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).