3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide

C13H17ClN4O3 — CID 100803025

IUPAC3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
SMILESC[C@@H]1CCCCN1c1c(Cl)cc(C(=O)NN)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O3/c1-8-4-2-3-5-17(8)12-10(14)6-9(13(19)16-15)7-11(12)18(20)21/h6-8H,2-5,15H2,1H3,(H,16,19)/t8-/m1/s1
InChIKeyUOPYSGDUKOMREU-MRVPVSSYSA-N
MW312.76 g/mol
LogP2.23
Rot. Bonds3

About 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide

3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide (PubChem CID 100803025) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
PubChem CID100803025
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide
SMILESC[C@@H]1CCCCN1c1c(Cl)cc(C(=O)NN)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN4O3/c1-8-4-2-3-5-17(8)12-10(14)6-9(13(19)16-15)7-11(12)18(20)21/h6-8H,2-5,15H2,1H3,(H,16,19)/t8-/m1/s1
InChIKeyUOPYSGDUKOMREU-MRVPVSSYSA-N
XLogP2.23
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

propan-2-yl 3-chloro-4-(2-methylpiperidin-1-yl)-5-nitrobenzoate
CID 56773008
3-chloro-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 91674503
4-(2,6-dimethylpiperidin-1-yl)-3,5-dinitrobenzohydrazide
CID 132593791
1-(2-chloro-4,6-dinitrophenyl)-2-methylpiperidine
CID 50880002
(2S)-1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 94068344
1-(4-chloro-2,6-dinitrophenyl)-2-methylpiperidine
CID 50880027
3-amino-5-chloro-4-[(2R)-2-methylpiperidin-1-yl]benzoic acid
CID 95362363
6-(2-methylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81437895
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
ethyl 3-amino-5-chloro-4-[(2S)-2-methylpiperidin-1-yl]benzoate
CID 95362359
4-(cyclopentylamino)-3,5-dinitrobenzohydrazide
CID 132593891
4-morpholin-4-yl-3,5-dinitrobenzohydrazide
CID 132593751

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide?
The IUPAC name of 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide (CID 100803025) is 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide.
What is the SMILES notation for 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide?
The canonical SMILES for 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide is C[C@@H]1CCCCN1c1c(Cl)cc(C(=O)NN)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide?
The InChIKey is UOPYSGDUKOMREU-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-8-4-2-3-5-17(8)12-10(14)6-9(13(19)16-15)7-11(12)18(20)21/h6-8H,2-5,15H2,1H3,(H,16,19)/t8-/m1/s1.
What are the key properties of 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide?
3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide has a molecular weight of 312.76 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-methylpiperidin-1-yl]-5-nitrobenzohydrazide is sourced from PubChem (CID 100803025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).