3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide

C13H17N3O3 — CID 103866634

IUPAC3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-11-3-2-6-14-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyNFOACRCZXVPFGY-NSHDSACASA-N
MW263.30 g/mol
LogP1.39
Rot. Bonds3

About 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide

3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide (PubChem CID 103866634) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
PubChem CID103866634
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2CCCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-11-3-2-6-14-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyNFOACRCZXVPFGY-NSHDSACASA-N
XLogP1.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
4-fluoro-3-methyl-N-[(3R)-piperidin-3-yl]benzamide
CID 95031837
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
3-chloro-4-methyl-N-[(3S)-piperidin-3-yl]benzamide
CID 113341605
3-chloro-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426938
3-methyl-N-(2-methylpiperidin-4-yl)-4-nitrobenzamide;hydrochloride
CID 120601410
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
N-(4-aminocyclohexyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119476972
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
3-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 46799090
3-nitro-N-piperidin-3-yl-4-(1-pyridin-2-ylethylamino)benzamide
CID 119424565

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide (CID 103866634) is 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide is Cc1cc(C(=O)N[C@H]2CCCNC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide?
The InChIKey is NFOACRCZXVPFGY-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-7-10(4-5-12(9)16(18)19)13(17)15-11-3-2-6-14-8-11/h4-5,7,11,14H,2-3,6,8H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide?
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide has a molecular weight of 263.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide is sourced from PubChem (CID 103866634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).