3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile

C19H23N3O4 — CID 170942550

IUPAC3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile
SMILESCC1(CNc2cc(C#N)ccc2[N+](=O)[O-])CC2(CCC13CC3)OCCO2
InChIInChI=1S/C19H23N3O4/c1-17(12-19(25-8-9-26-19)7-6-18(17)4-5-18)13-21-15-10-14(11-20)2-3-16(15)22(23)24/h2-3,10,21H,4-9,12-13H2,1H3
InChIKeyWNUWLBNNTDOMSK-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.59
Rot. Bonds4

About 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile

3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile (PubChem CID 170942550) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile
PubChem CID170942550
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile
SMILESCC1(CNc2cc(C#N)ccc2[N+](=O)[O-])CC2(CCC13CC3)OCCO2
InChIInChI=1S/C19H23N3O4/c1-17(12-19(25-8-9-26-19)7-6-18(17)4-5-18)13-21-15-10-14(11-20)2-3-16(15)22(23)24/h2-3,10,21H,4-9,12-13H2,1H3
InChIKeyWNUWLBNNTDOMSK-UHFFFAOYSA-N
XLogP3.59
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile (CID 170942550) is 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile is CC1(CNc2cc(C#N)ccc2[N+](=O)[O-])CC2(CCC13CC3)OCCO2.
What is the InChIKey of 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile?
The InChIKey is WNUWLBNNTDOMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-17(12-19(25-8-9-26-19)7-6-18(17)4-5-18)13-21-15-10-14(11-20)2-3-16(15)22(23)24/h2-3,10,21H,4-9,12-13H2,1H3.
What are the key properties of 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile?
3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile has a molecular weight of 357.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 170942550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).