(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C14H15ClN2O4 — CID 114408693

IUPAC(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15ClN2O4/c1-21-9-10-5-7-16(8-6-10)14(18)11-3-2-4-12(15)13(11)17(19)20/h2-5H,6-9H2,1H3
InChIKeyRULJPRZHTJVOSZ-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.67
Rot. Bonds4

About (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 114408693) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID114408693
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCOCC1=CCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15ClN2O4/c1-21-9-10-5-7-16(8-6-10)14(18)11-3-2-4-12(15)13(11)17(19)20/h2-5H,6-9H2,1H3
InChIKeyRULJPRZHTJVOSZ-UHFFFAOYSA-N
XLogP2.67
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(3-chloro-2-nitrophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392248
(3-chloro-2-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103915763
(3-chloro-2-nitrophenyl)-(3-ethoxypiperidin-1-yl)methanone
CID 79832674
(2,5-dihydroxyphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107723876
(3-chloro-2-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874305
(3-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 113331861
(2-hydroxy-4-methoxyphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114410052
(2,5-dibromothiophen-3-yl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104919707
(2-hydroxy-5-methoxyphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114410037
(4-fluoro-2-methylphenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114390157
(3-chloro-2-nitrophenyl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 79831111
2-chloro-6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]benzoic acid
CID 114411222

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 114408693) is (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COCC1=CCN(C(=O)c2cccc(Cl)c2[N+](=O)[O-])CC1.
What is the InChIKey of (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is RULJPRZHTJVOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-21-9-10-5-7-16(8-6-10)14(18)11-3-2-4-12(15)13(11)17(19)20/h2-5H,6-9H2,1H3.
What are the key properties of (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 310.74 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-nitrophenyl)-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 114408693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).