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

C12H15N5O3 — CID 83018232

IUPACN-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCN1CCN(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1
InChIInChI=1S/C12H15N5O3/c1-15-5-7-16(8-6-15)14-12-13-11-9(17(18)19)3-2-4-10(11)20-12/h2-4H,5-8H2,1H3,(H,13,14)
InChIKeyFAEWODJFGHPCMM-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.31
Rot. Bonds3

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

N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine (PubChem CID 83018232) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
PubChem CID83018232
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC NameN-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine
SMILESCN1CCN(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1
InChIInChI=1S/C12H15N5O3/c1-15-5-7-16(8-6-15)14-12-13-11-9(17(18)19)3-2-4-10(11)20-12/h2-4H,5-8H2,1H3,(H,13,14)
InChIKeyFAEWODJFGHPCMM-UHFFFAOYSA-N
XLogP1.31
TPSA87.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine
CID 83004120
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
4-methyl-N-(2-methyl-6-nitrophenyl)piperazin-1-amine
CID 83026355
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-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
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
4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
CID 79883760
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
4-nitro-N-[1-(trifluoromethyl)cyclopropyl]-1,3-benzoxazol-2-amine
CID 106215112

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine (CID 83018232) is N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine is CN1CCN(Nc2nc3c([N+](=O)[O-])cccc3o2)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine?
The InChIKey is FAEWODJFGHPCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-15-5-7-16(8-6-15)14-12-13-11-9(17(18)19)3-2-4-10(11)20-12/h2-4H,5-8H2,1H3,(H,13,14).
What are the key properties of N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine?
N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine has a molecular weight of 277.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-4-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 83018232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).