N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide

C14H19ClN3O3+ — CID 7815371

IUPACN-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1CCCC[NH+]1CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-10-4-2-3-7-17(10)9-14(19)16-13-8-11(18(20)21)5-6-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,19)/p+1/t10-/m0/s1
InChIKeyDWBHKPRKGUWKCX-JTQLQIEISA-O
MW312.78 g/mol
LogP1.64
Rot. Bonds4

About N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide

N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide (PubChem CID 7815371) has the molecular formula C14H19ClN3O3+ and a molecular weight of 312.78 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
PubChem CID7815371
Molecular FormulaC14H19ClN3O3+
Molecular Weight312.78 g/mol
Exact Mass312.11
IUPAC NameN-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
SMILESC[C@H]1CCCC[NH+]1CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-10-4-2-3-7-17(10)9-14(19)16-13-8-11(18(20)21)5-6-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,19)/p+1/t10-/m0/s1
InChIKeyDWBHKPRKGUWKCX-JTQLQIEISA-O
XLogP1.64
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(2,4-dichlorophenyl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2655213
N-(2,6-dichlorophenyl)-2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 2697995
2-[(2R)-2-methylpiperidin-1-ium-1-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2697959
N-(2-chloro-5-nitrophenyl)-2-(cyclopentylamino)acetamide
CID 60648529
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
N-(2-chloro-5-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2082920
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503669
2-[(2-chloro-5-nitrophenyl)carbamothioyl-methylamino]-N-cyclopropylacetamide
CID 9283808
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide (CID 7815371) is N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide is C[C@H]1CCCC[NH+]1CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
The InChIKey is DWBHKPRKGUWKCX-JTQLQIEISA-O. The full InChI is InChI=1S/C14H18ClN3O3/c1-10-4-2-3-7-17(10)9-14(19)16-13-8-11(18(20)21)5-6-12(13)15/h5-6,8,10H,2-4,7,9H2,1H3,(H,16,19)/p+1/t10-/m0/s1.
What are the key properties of N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide?
N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide has a molecular weight of 312.78 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7815371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).