3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde

C12H13N3O4 — CID 83105604

IUPAC3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
SMILESO=Cc1ccc(NC2CCCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4/c16-7-8-3-4-9(11(6-8)15(18)19)14-10-2-1-5-13-12(10)17/h3-4,6-7,10,14H,1-2,5H2,(H,13,17)
InChIKeyPBKWUNLRBKBHKT-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.10
Rot. Bonds4

About 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde

3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde (PubChem CID 83105604) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
PubChem CID83105604
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde
SMILESO=Cc1ccc(NC2CCCNC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13N3O4/c16-7-8-3-4-9(11(6-8)15(18)19)14-10-2-1-5-13-12(10)17/h3-4,6-7,10,14H,1-2,5H2,(H,13,17)
InChIKeyPBKWUNLRBKBHKT-UHFFFAOYSA-N
XLogP1.10
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-methyl-3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzamide
CID 78983634
3-[(3-nitro-4-pyridinyl)amino]piperidin-2-one
CID 62094517
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]piperidin-2-one
CID 62060382
4-[(1-methyl-2,6-dioxopiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 83095490
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitrobenzaldehyde
CID 83109058
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
3-[(8-nitroquinolin-5-yl)amino]piperidin-2-one
CID 62091958
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
4-nitro-3-(2-oxoazepan-3-yl)oxybenzaldehyde
CID 62114835
3-(4-nitro-3-propan-2-yloxyanilino)piperidin-2-one
CID 83006136

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde?
The IUPAC name of 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde (CID 83105604) is 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde?
The canonical SMILES for 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde is O=Cc1ccc(NC2CCCNC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde?
The InChIKey is PBKWUNLRBKBHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-7-8-3-4-9(11(6-8)15(18)19)14-10-2-1-5-13-12(10)17/h3-4,6-7,10,14H,1-2,5H2,(H,13,17).
What are the key properties of 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde?
3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde has a molecular weight of 263.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(2-oxopiperidin-3-yl)amino]benzaldehyde is sourced from PubChem (CID 83105604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).