2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene

C18H21BrClN3O3 — CID 165125973

IUPAC2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene
SMILESCCCc1ccc([N+](=O)[O-])cc1OC.[H]/N=C(\CBr)c1cnc(Cl)cc1C
InChIInChI=1S/C10H13NO3.C8H8BrClN2/c1-3-4-8-5-6-9(11(12)13)7-10(8)14-2;1-5-2-8(10)12-4-6(5)7(11)3-9/h5-7H,3-4H2,1-2H3;2,4,11H,3H2,1H3/b;11-7+
InChIKeyNKRMYIHFFAONNU-HXMQEFCASA-N
MW442.74 g/mol
LogP5.36
Rot. Bonds6

About 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene

2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene (PubChem CID 165125973) has the molecular formula C18H21BrClN3O3 and a molecular weight of 442.74 g/mol. Its IUPAC name is 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene.

Molecular Properties

Compound Name2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene
PubChem CID165125973
Molecular FormulaC18H21BrClN3O3
Molecular Weight442.74 g/mol
Exact Mass441.05
IUPAC Name2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene
SMILESCCCc1ccc([N+](=O)[O-])cc1OC.[H]/N=C(\CBr)c1cnc(Cl)cc1C
InChIInChI=1S/C10H13NO3.C8H8BrClN2/c1-3-4-8-5-6-9(11(12)13)7-10(8)14-2;1-5-2-8(10)12-4-6(5)7(11)3-9/h5-7H,3-4H2,1-2H3;2,4,11H,3H2,1H3/b;11-7+
InChIKeyNKRMYIHFFAONNU-HXMQEFCASA-N
XLogP5.36
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.74
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene
CID 165125962
4-chloro-1-methoxy-2-propylbenzene;1-(6-chloro-4-methyl-3-pyridinyl)-2-methylpropan-1-imine
CID 165125638
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
CID 57080324
2-chloro-4-(2-methoxy-5-nitrophenoxy)-5-methylpyridine
CID 83268776
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
2-chloro-5-methyl-4-(2-methyl-5-nitrophenoxy)pyridine
CID 83269016
2,6-dichloro-3-[(2-methoxy-5-nitrophenoxy)methyl]pyridine
CID 106994414
2,6-dichloro-3-[(2-methoxy-4-nitrophenoxy)methyl]pyridine
CID 106994569
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
1-(5-nitro-2-propylphenyl)butan-1-one
CID 71011848
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene?
The IUPAC name of 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene (CID 165125973) is 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene.
What is the SMILES notation for 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene?
The canonical SMILES for 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene is CCCc1ccc([N+](=O)[O-])cc1OC.[H]/N=C(\CBr)c1cnc(Cl)cc1C.
What is the InChIKey of 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene?
The InChIKey is NKRMYIHFFAONNU-HXMQEFCASA-N. The full InChI is InChI=1S/C10H13NO3.C8H8BrClN2/c1-3-4-8-5-6-9(11(12)13)7-10(8)14-2;1-5-2-8(10)12-4-6(5)7(11)3-9/h5-7H,3-4H2,1-2H3;2,4,11H,3H2,1H3/b;11-7+.
What are the key properties of 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene?
2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene has a molecular weight of 442.74 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-chloro-4-methyl-3-pyridinyl)ethanimine;2-methoxy-4-nitro-1-propylbenzene is sourced from PubChem (CID 165125973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).