5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile

C17H21N3O4 — CID 99718901

IUPAC5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile
SMILESCC1CCC2(CC1)OC[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)O2
InChIInChI=1S/C17H21N3O4/c1-12-4-6-17(7-5-12)23-11-15(24-17)10-19-14-2-3-16(20(21)22)13(8-14)9-18/h2-3,8,12,15,19H,4-7,10-11H2,1H3/t12?,15-,17?/m0/s1
InChIKeyRCWBAYGWXDPJNO-VXKCQOAXSA-N
MW331.37 g/mol
LogP3.20
Rot. Bonds4

About 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile

5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile (PubChem CID 99718901) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile
PubChem CID99718901
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile
SMILESCC1CCC2(CC1)OC[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)O2
InChIInChI=1S/C17H21N3O4/c1-12-4-6-17(7-5-12)23-11-15(24-17)10-19-14-2-3-16(20(21)22)13(8-14)9-18/h2-3,8,12,15,19H,4-7,10-11H2,1H3/t12?,15-,17?/m0/s1
InChIKeyRCWBAYGWXDPJNO-VXKCQOAXSA-N
XLogP3.20
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.20
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'}

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Related Compounds

5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115499958
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
2-nitro-5-(thiolan-3-ylmethylamino)benzonitrile
CID 107296227
5-[[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]methyl]furan-2-carbonitrile
CID 97338227
2-nitro-5-[2-(oxolan-3-yl)ethylamino]benzonitrile
CID 104844378
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
5-[(1-aminocyclobutyl)methylamino]-2-nitrobenzonitrile
CID 103354149

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile (CID 99718901) is 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile is CC1CCC2(CC1)OC[C@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)O2.
What is the InChIKey of 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile?
The InChIKey is RCWBAYGWXDPJNO-VXKCQOAXSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12-4-6-17(7-5-12)23-11-15(24-17)10-19-14-2-3-16(20(21)22)13(8-14)9-18/h2-3,8,12,15,19H,4-7,10-11H2,1H3/t12?,15-,17?/m0/s1.
What are the key properties of 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile?
5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile has a molecular weight of 331.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-8-methyl-1,4-dioxaspiro[4.5]decan-3-yl]methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 99718901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).