3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile

C13H14N2O5S — CID 115337759

IUPAC3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOc1cc(CC2(C#N)CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5S/c1-20-12-5-10(4-11(6-12)15(16)17)7-13(8-14)2-3-21(18,19)9-13/h4-6H,2-3,7,9H2,1H3
InChIKeyRYMPCHGMRIQCJO-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.47
Rot. Bonds4

About 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile

3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile (PubChem CID 115337759) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
PubChem CID115337759
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
SMILESCOc1cc(CC2(C#N)CCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O5S/c1-20-12-5-10(4-11(6-12)15(16)17)7-13(8-14)2-3-21(18,19)9-13/h4-6H,2-3,7,9H2,1H3
InChIKeyRYMPCHGMRIQCJO-UHFFFAOYSA-N
XLogP1.47
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
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'}

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Related Compounds

[3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolan-3-yl]methanamine
CID 115337812
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
3-(methoxymethyl)-1,1-dioxothiolane-3-carbonitrile
CID 130514371
1-[(3-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65378878
1-[(4-nitrophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379088
2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile
CID 81144858
N-ethyl-1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanamine
CID 106797815
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
4-[(3-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65377044
3-[(3-methoxy-5-nitrophenyl)methoxy]-3-methylpiperidine
CID 107385743
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The IUPAC name of 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile (CID 115337759) is 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile.
What is the SMILES notation for 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The canonical SMILES for 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile is COc1cc(CC2(C#N)CCS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
The InChIKey is RYMPCHGMRIQCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-20-12-5-10(4-11(6-12)15(16)17)7-13(8-14)2-3-21(18,19)9-13/h4-6H,2-3,7,9H2,1H3.
What are the key properties of 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile?
3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile has a molecular weight of 310.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile is sourced from PubChem (CID 115337759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).