(Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine

C15H16ClN3 — CID 123618442

IUPAC(Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C\C1=C(C)CCCC=N1)c1cccnc1Cl
InChIInChI=1S/C15H16ClN3/c1-11-5-2-3-9-18-14(11)8-7-13(17)12-6-4-10-19-15(12)16/h4,6-10,17H,2-3,5H2,1H3/b8-7-,17-13-
InChIKeyJLLNTFBNNLAYOG-YTALYMLMSA-N
MW273.77 g/mol
LogP4.19
Rot. Bonds3

About (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine

(Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine (PubChem CID 123618442) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine
PubChem CID123618442
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name(Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine
SMILES[H]/N=C(/C=C\C1=C(C)CCCC=N1)c1cccnc1Cl
InChIInChI=1S/C15H16ClN3/c1-11-5-2-3-9-18-14(11)8-7-13(17)12-6-4-10-19-15(12)16/h4,6-10,17H,2-3,5H2,1H3/b8-7-,17-13-
InChIKeyJLLNTFBNNLAYOG-YTALYMLMSA-N
XLogP4.19
TPSA49.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-chloropyridine-3-carbonyl chloride;ethane
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2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
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(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
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1-(2-chloro-3-pyridinyl)-3-phenylprop-2-en-1-one
CID 141150600
2-chloro-3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyridine
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2-(propan-2-ylamino)pyridine-3-carboximidamide
CID 22416553
2-chloro-N-cyclohexyl-N-ethylpyridine-3-carboxamide
CID 18069572
N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 122677689
2-chloro-3-(methoxymethoxy)pyridine
CID 57430080

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine?
The IUPAC name of (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine (CID 123618442) is (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine.
What is the SMILES notation for (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine?
The canonical SMILES for (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine is [H]/N=C(/C=C\C1=C(C)CCCC=N1)c1cccnc1Cl.
What is the InChIKey of (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine?
The InChIKey is JLLNTFBNNLAYOG-YTALYMLMSA-N. The full InChI is InChI=1S/C15H16ClN3/c1-11-5-2-3-9-18-14(11)8-7-13(17)12-6-4-10-19-15(12)16/h4,6-10,17H,2-3,5H2,1H3/b8-7-,17-13-.
What are the key properties of (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine?
(Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine has a molecular weight of 273.77 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-chloro-3-pyridinyl)-3-(6-methyl-4,5-dihydro-3H-azepin-7-yl)prop-2-en-1-imine is sourced from PubChem (CID 123618442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).