N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine

C14H17ClN2O4 — CID 43719499

IUPACN-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=[N+]([O-])c1cc(NC2CCC3(CC2)OCCO3)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-12-2-1-11(9-13(12)17(18)19)16-10-3-5-14(6-4-10)20-7-8-21-14/h1-2,9-10,16H,3-8H2
InChIKeyDBLJGLVROLICGA-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.35
Rot. Bonds3

About N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 43719499) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID43719499
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESO=[N+]([O-])c1cc(NC2CCC3(CC2)OCCO3)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-12-2-1-11(9-13(12)17(18)19)16-10-3-5-14(6-4-10)20-7-8-21-14/h1-2,9-10,16H,3-8H2
InChIKeyDBLJGLVROLICGA-UHFFFAOYSA-N
XLogP3.35
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid
CID 43736297
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43685316
2-chloro-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 43736506
N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785748
N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
CID 79942460
N-(4-chloro-3-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43719468
4-chloro-3-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81321504
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466441
N-(3-bromo-4-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 63332921
N-(3-chloro-4-nitrophenyl)oxetan-3-amine
CID 82864147
N-(2,3-dihydro-1-benzofuran-5-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43732753

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 43719499) is N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine is O=[N+]([O-])c1cc(NC2CCC3(CC2)OCCO3)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is DBLJGLVROLICGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-12-2-1-11(9-13(12)17(18)19)16-10-3-5-14(6-4-10)20-7-8-21-14/h1-2,9-10,16H,3-8H2.
What are the key properties of N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 312.75 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 43719499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).