methyl 4-(2-nitroacetyl)piperazine-1-carboxylate

C8H13N3O5 — CID 108814585

IUPACmethyl 4-(2-nitroacetyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C[N+](=O)[O-])CC1
InChIInChI=1S/C8H13N3O5/c1-16-8(13)10-4-2-9(3-5-10)7(12)6-11(14)15/h2-6H2,1H3
InChIKeyIQJNEAPZVYFFCT-UHFFFAOYSA-N
MW231.21 g/mol
LogP-0.83
Rot. Bonds2

About methyl 4-(2-nitroacetyl)piperazine-1-carboxylate

methyl 4-(2-nitroacetyl)piperazine-1-carboxylate (PubChem CID 108814585) has the molecular formula C8H13N3O5 and a molecular weight of 231.21 g/mol. Its IUPAC name is methyl 4-(2-nitroacetyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-nitroacetyl)piperazine-1-carboxylate
PubChem CID108814585
Molecular FormulaC8H13N3O5
Molecular Weight231.21 g/mol
Exact Mass231.09
IUPAC Namemethyl 4-(2-nitroacetyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C[N+](=O)[O-])CC1
InChIInChI=1S/C8H13N3O5/c1-16-8(13)10-4-2-9(3-5-10)7(12)6-11(14)15/h2-6H2,1H3
InChIKeyIQJNEAPZVYFFCT-UHFFFAOYSA-N
XLogP-0.83
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(azepan-1-yl)-2-nitroethanone
CID 108814389
2-nitro-1-piperidin-1-ylethanone
CID 12624440
methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
CID 61042593
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
methyl 4-(3-amino-3-methylbutanoyl)piperazine-1-carboxylate
CID 64677969
2-[2-(4-methoxycarbonylpiperazin-1-yl)-2-oxoethoxy]acetic acid
CID 61328279
methyl 4-[2-(butan-2-ylamino)acetyl]piperazine-1-carboxylate
CID 54916418
methyl morpholine-4-carboxylate
CID 12575354
CID 123981313
CID 123981313
methyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 60700298
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
methyl 4-(2,2-dimethylpropylcarbamoyl)piperazine-1-carboxylate
CID 110810861

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-nitroacetyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-nitroacetyl)piperazine-1-carboxylate (CID 108814585) is methyl 4-(2-nitroacetyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-nitroacetyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-nitroacetyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)C[N+](=O)[O-])CC1.
What is the InChIKey of methyl 4-(2-nitroacetyl)piperazine-1-carboxylate?
The InChIKey is IQJNEAPZVYFFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O5/c1-16-8(13)10-4-2-9(3-5-10)7(12)6-11(14)15/h2-6H2,1H3.
What are the key properties of methyl 4-(2-nitroacetyl)piperazine-1-carboxylate?
methyl 4-(2-nitroacetyl)piperazine-1-carboxylate has a molecular weight of 231.21 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-nitroacetyl)piperazine-1-carboxylate is sourced from PubChem (CID 108814585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).