(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide

C12H16N4O3 — CID 100618626

IUPAC(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide
SMILESNNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H16N4O3/c13-14-12(17)9-2-1-7-15(8-9)10-3-5-11(6-4-10)16(18)19/h3-6,9H,1-2,7-8,13H2,(H,14,17)/t9-/m0/s1
InChIKeyBHSJTJXXICNGPC-VIFPVBQESA-N
MW264.28 g/mol
LogP0.80
Rot. Bonds3

About (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide

(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide (PubChem CID 100618626) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide.

Molecular Properties

Compound Name(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide
PubChem CID100618626
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide
SMILESNNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C12H16N4O3/c13-14-12(17)9-2-1-7-15(8-9)10-3-5-11(6-4-10)16(18)19/h3-6,9H,1-2,7-8,13H2,(H,14,17)/t9-/m0/s1
InChIKeyBHSJTJXXICNGPC-VIFPVBQESA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331690
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
1-(4-aminophenyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 82044943
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide?
The IUPAC name of (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide (CID 100618626) is (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide.
What is the SMILES notation for (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide?
The canonical SMILES for (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide is NNC(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide?
The InChIKey is BHSJTJXXICNGPC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O3/c13-14-12(17)9-2-1-7-15(8-9)10-3-5-11(6-4-10)16(18)19/h3-6,9H,1-2,7-8,13H2,(H,14,17)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide?
(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide has a molecular weight of 264.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide is sourced from PubChem (CID 100618626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).