2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile

C16H19N3O5 — CID 175983321

IUPAC2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1NCC1(O)CCCC2(C1)OCCO2
InChIInChI=1S/C16H19N3O5/c17-9-12-2-3-13(19(21)22)8-14(12)18-11-15(20)4-1-5-16(10-15)23-6-7-24-16/h2-3,8,18,20H,1,4-7,10-11H2
InChIKeyTYJPIXXRYNRSRN-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.93
Rot. Bonds4

About 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile

2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile (PubChem CID 175983321) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile
PubChem CID175983321
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1NCC1(O)CCCC2(C1)OCCO2
InChIInChI=1S/C16H19N3O5/c17-9-12-2-3-13(19(21)22)8-14(12)18-11-15(20)4-1-5-16(10-15)23-6-7-24-16/h2-3,8,18,20H,1,4-7,10-11H2
InChIKeyTYJPIXXRYNRSRN-UHFFFAOYSA-N
XLogP1.93
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755
1-[(1-hydroxycyclobutyl)methyl]-3-(2-methyl-5-nitrophenyl)urea
CID 111437454
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
3-[(12-methyl-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl)methylamino]-4-nitrobenzonitrile
CID 170942550
2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
1-[[(6-nitroquinolin-2-yl)amino]methyl]cyclobutan-1-ol
CID 115669126
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile (CID 175983321) is 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])cc1NCC1(O)CCCC2(C1)OCCO2.
What is the InChIKey of 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile?
The InChIKey is TYJPIXXRYNRSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c17-9-12-2-3-13(19(21)22)8-14(12)18-11-15(20)4-1-5-16(10-15)23-6-7-24-16/h2-3,8,18,20H,1,4-7,10-11H2.
What are the key properties of 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile?
2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile has a molecular weight of 333.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 175983321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).