(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone

C14H17ClN2O4 — CID 107392248

IUPAC(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-14(21-2)7-4-8-16(9-14)13(18)10-5-3-6-11(15)12(10)17(19)20/h3,5-6H,4,7-9H2,1-2H3
InChIKeyBPBFBFPCPDDZJY-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.89
Rot. Bonds3

About (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone

(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107392248) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
PubChem CID107392248
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H17ClN2O4/c1-14(21-2)7-4-8-16(9-14)13(18)10-5-3-6-11(15)12(10)17(19)20/h3,5-6H,4,7-9H2,1-2H3
InChIKeyBPBFBFPCPDDZJY-UHFFFAOYSA-N
XLogP2.89
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
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

(2-chloro-3-pyridinyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392246
(2-hydroxy-3-methylphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392968
2-(3-methoxy-3-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 107392530
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 79831111
(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114408693
(3-methoxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroquinoxalin-5-yl)methanone
CID 107392798
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(4-amino-3-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394866
(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 79832674
(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 79841343
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392487

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone (CID 107392248) is (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone is COC1(C)CCCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is BPBFBFPCPDDZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(21-2)7-4-8-16(9-14)13(18)10-5-3-6-11(15)12(10)17(19)20/h3,5-6H,4,7-9H2,1-2H3.
What are the key properties of (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone?
(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 312.75 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107392248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).