3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide

C12H16N4O3 — CID 104977558

IUPAC3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
SMILESC[C@H]1CN(c2cc(C(N)=O)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16N4O3/c1-8-7-15(5-4-14-8)11-6-9(12(13)17)2-3-10(11)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3,(H2,13,17)/t8-/m0/s1
InChIKeyBZPXRKCAMZSARE-QMMMGPOBSA-N
MW264.28 g/mol
LogP0.49
Rot. Bonds3

About 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide

3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide (PubChem CID 104977558) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
PubChem CID104977558
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
SMILESC[C@H]1CN(c2cc(C(N)=O)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16N4O3/c1-8-7-15(5-4-14-8)11-6-9(12(13)17)2-3-10(11)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3,(H2,13,17)/t8-/m0/s1
InChIKeyBZPXRKCAMZSARE-QMMMGPOBSA-N
XLogP0.49
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
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-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
3-chloro-4-(3-methylpiperazin-1-yl)benzamide
CID 65449432
(3R)-1-(5-methoxy-2-nitrophenyl)-3-methylpiperazine
CID 104976205
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide?
The IUPAC name of 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide (CID 104977558) is 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide?
The canonical SMILES for 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide is C[C@H]1CN(c2cc(C(N)=O)ccc2[N+](=O)[O-])CCN1.
What is the InChIKey of 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide?
The InChIKey is BZPXRKCAMZSARE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-8-7-15(5-4-14-8)11-6-9(12(13)17)2-3-10(11)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3,(H2,13,17)/t8-/m0/s1.
What are the key properties of 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide?
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 104977558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).