3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile

C15H15N5O5S — CID 3066577

IUPAC3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile
SMILESCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O5S/c1-10-17-14(20(23)24)15(26-7-3-6-16)18(10)9-11-4-5-13(25-2)12(8-11)19(21)22/h4-5,8H,3,7,9H2,1-2H3
InChIKeyUPFKFKSSGOXYDM-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.07
Rot. Bonds8

About 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile

3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile (PubChem CID 3066577) has the molecular formula C15H15N5O5S and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile
PubChem CID3066577
Molecular FormulaC15H15N5O5S
Molecular Weight377.38 g/mol
Exact Mass377.08
IUPAC Name3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile
SMILESCOc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCCC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N5O5S/c1-10-17-14(20(23)24)15(26-7-3-6-16)18(10)9-11-4-5-13(25-2)12(8-11)19(21)22/h4-5,8H,3,7,9H2,1-2H3
InChIKeyUPFKFKSSGOXYDM-UHFFFAOYSA-N
XLogP3.07
TPSA137.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile?
The IUPAC name of 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile (CID 3066577) is 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile.
What is the SMILES notation for 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile?
The canonical SMILES for 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile is COc1ccc(Cn2c(C)nc([N+](=O)[O-])c2SCCC#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile?
The InChIKey is UPFKFKSSGOXYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O5S/c1-10-17-14(20(23)24)15(26-7-3-6-16)18(10)9-11-4-5-13(25-2)12(8-11)19(21)22/h4-5,8H,3,7,9H2,1-2H3.
What are the key properties of 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile?
3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile has a molecular weight of 377.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxy-3-nitrophenyl)methyl]-2-methyl-5-nitroimidazol-4-yl]sulfanylpropanenitrile is sourced from PubChem (CID 3066577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).