5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine

C16H19ClN2O3 — CID 118549595

IUPAC5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine
SMILESCc1cc([N+](=O)[O-])c(OC2CC2)cc1C1=C(Cl)CN(C)CC1
InChIInChI=1S/C16H19ClN2O3/c1-10-7-15(19(20)21)16(22-11-3-4-11)8-13(10)12-5-6-18(2)9-14(12)17/h7-8,11H,3-6,9H2,1-2H3
InChIKeyCLRISMJZXXWJCP-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.73
Rot. Bonds4

About 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine

5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine (PubChem CID 118549595) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine
PubChem CID118549595
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine
SMILESCc1cc([N+](=O)[O-])c(OC2CC2)cc1C1=C(Cl)CN(C)CC1
InChIInChI=1S/C16H19ClN2O3/c1-10-7-15(19(20)21)16(22-11-3-4-11)8-13(10)12-5-6-18(2)9-14(12)17/h7-8,11H,3-6,9H2,1-2H3
InChIKeyCLRISMJZXXWJCP-UHFFFAOYSA-N
XLogP3.73
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine (CID 118549595) is 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine is Cc1cc([N+](=O)[O-])c(OC2CC2)cc1C1=C(Cl)CN(C)CC1.
What is the InChIKey of 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is CLRISMJZXXWJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-10-7-15(19(20)21)16(22-11-3-4-11)8-13(10)12-5-6-18(2)9-14(12)17/h7-8,11H,3-6,9H2,1-2H3.
What are the key properties of 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine?
5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 322.79 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(5-cyclopropyloxy-2-methyl-4-nitrophenyl)-1-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 118549595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).