4-(3-nitrobenzoyl)piperazine-1-carbaldehyde

C12H13N3O4 — CID 774429

IUPAC4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H13N3O4/c16-9-13-4-6-14(7-5-13)12(17)10-2-1-3-11(8-10)15(18)19/h1-3,8-9H,4-7H2
InChIKeyMVZOYWTXYKOPBX-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.51
Rot. Bonds3

About 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde

4-(3-nitrobenzoyl)piperazine-1-carbaldehyde (PubChem CID 774429) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
PubChem CID774429
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H13N3O4/c16-9-13-4-6-14(7-5-13)12(17)10-2-1-3-11(8-10)15(18)19/h1-3,8-9H,4-7H2
InChIKeyMVZOYWTXYKOPBX-UHFFFAOYSA-N
XLogP0.51
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
(1,1-dioxo-1,3-thiazolidin-3-yl)-(3-nitrophenyl)methanone
CID 118061580
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde (CID 774429) is 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde?
The InChIKey is MVZOYWTXYKOPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-9-13-4-6-14(7-5-13)12(17)10-2-1-3-11(8-10)15(18)19/h1-3,8-9H,4-7H2.
What are the key properties of 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde?
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde has a molecular weight of 263.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrobenzoyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 774429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).