7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene

C19H15ClN4O3 — CID 123708874

IUPAC7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
SMILESCc1ccc([N+](=O)[O-])c(N2CC3(C=C(C#Cc4cccc(Cl)c4)NO3)C2)n1
InChIInChI=1S/C19H15ClN4O3/c1-13-5-8-17(24(25)26)18(21-13)23-11-19(12-23)10-16(22-27-19)7-6-14-3-2-4-15(20)9-14/h2-5,8-10,22H,11-12H2,1H3
InChIKeyTZPSPWZJPYLDPS-UHFFFAOYSA-N
MW382.81 g/mol
LogP2.98
Rot. Bonds2

About 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene

7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene (PubChem CID 123708874) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene.

Molecular Properties

Compound Name7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
PubChem CID123708874
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
SMILESCc1ccc([N+](=O)[O-])c(N2CC3(C=C(C#Cc4cccc(Cl)c4)NO3)C2)n1
InChIInChI=1S/C19H15ClN4O3/c1-13-5-8-17(24(25)26)18(21-13)23-11-19(12-23)10-16(22-27-19)7-6-14-3-2-4-15(20)9-14/h2-5,8-10,22H,11-12H2,1H3
InChIKeyTZPSPWZJPYLDPS-UHFFFAOYSA-N
XLogP2.98
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 123214594
3-[2-(3-chlorophenyl)ethynyl]-1-oxa-2-azaspiro[4.5]dec-3-ene
CID 123806851
1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone
CID 87550106
3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
CID 81132745
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 90121732
2-[(4E)-3,3-dimethyl-4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
CID 137371989
3-[(2R)-4-(6-methyl-3-nitro-2-pyridinyl)morpholin-2-yl]phenol
CID 97069419
3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
CID 123218156
2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine
CID 68724880
2-[4-[3-(4-chlorophenyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
CID 75238430
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]methanamine
CID 81135913
1-(6-methyl-3-nitro-2-pyridinyl)-1,4-diazaspiro[5.5]undecane
CID 81139672

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The IUPAC name of 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene (CID 123708874) is 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene.
What is the SMILES notation for 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The canonical SMILES for 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene is Cc1ccc([N+](=O)[O-])c(N2CC3(C=C(C#Cc4cccc(Cl)c4)NO3)C2)n1.
What is the InChIKey of 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The InChIKey is TZPSPWZJPYLDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3/c1-13-5-8-17(24(25)26)18(21-13)23-11-19(12-23)10-16(22-27-19)7-6-14-3-2-4-15(20)9-14/h2-5,8-10,22H,11-12H2,1H3.
What are the key properties of 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene has a molecular weight of 382.81 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene is sourced from PubChem (CID 123708874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).