N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine

C14H16N4O3 — CID 79883355

IUPACN-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NC3CCN(C4CC4)C3)nc12
InChIInChI=1S/C14H16N4O3/c19-18(20)11-2-1-3-12-13(11)16-14(21-12)15-9-6-7-17(8-9)10-4-5-10/h1-3,9-10H,4-8H2,(H,15,16)
InChIKeyMBCFFQOFIGSVEH-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.38
Rot. Bonds4

About N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine

N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 79883355) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
PubChem CID79883355
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NC3CCN(C4CC4)C3)nc12
InChIInChI=1S/C14H16N4O3/c19-18(20)11-2-1-3-12-13(11)16-14(21-12)15-9-6-7-17(8-9)10-4-5-10/h1-3,9-10H,4-8H2,(H,15,16)
InChIKeyMBCFFQOFIGSVEH-UHFFFAOYSA-N
XLogP2.38
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.38
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

N-(1-ethylpiperidin-4-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883777
1-cyclopropyl-N-(2-fluoro-6-nitrophenyl)pyrrolidin-3-amine
CID 81309720
N-(3-methylcyclohexyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79882624
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
N-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 114695633
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 83018232
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-nitro-1,3-benzoxazole
CID 22495800
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-2-(2-nitrophenyl)acetamide
CID 94795717

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine (CID 79883355) is N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc2oc(NC3CCN(C4CC4)C3)nc12.
What is the InChIKey of N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is MBCFFQOFIGSVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-18(20)11-2-1-3-12-13(11)16-14(21-12)15-9-6-7-17(8-9)10-4-5-10/h1-3,9-10H,4-8H2,(H,15,16).
What are the key properties of N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine?
N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 288.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpyrrolidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79883355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).