[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

C14H18ClN3O3 — CID 62170769

IUPAC[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCNc1c(Cl)cc(C(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-9-5-3-4-6-17(9)14(19)10-7-11(15)13(16-2)12(8-10)18(20)21/h7-9,16H,3-6H2,1-2H3
InChIKeyFHRUZOQWUHLMRH-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.30
Rot. Bonds3

About [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 62170769) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID62170769
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCNc1c(Cl)cc(C(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-9-5-3-4-6-17(9)14(19)10-7-11(15)13(16-2)12(8-10)18(20)21/h7-9,16H,3-6H2,1-2H3
InChIKeyFHRUZOQWUHLMRH-UHFFFAOYSA-N
XLogP3.30
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
CID 62172221
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
CID 94861975
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(3-chloro-4-hydrazinyl-5-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62234108
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(3,4-dichloro-5-nitrophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 62331028
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 94861983

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (CID 62170769) is [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is CNc1c(Cl)cc(C(=O)N2CCCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is FHRUZOQWUHLMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-5-3-4-6-17(9)14(19)10-7-11(15)13(16-2)12(8-10)18(20)21/h7-9,16H,3-6H2,1-2H3.
What are the key properties of [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 311.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 62170769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).