N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine

C18H18N2O4 — CID 86689321

IUPACN-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ccc2c1CCCC2
InChIInChI=1S/C18H18N2O4/c21-20(22)18-14-4-2-1-3-12(14)5-7-15(18)19-13-6-8-16-17(11-13)24-10-9-23-16/h5-8,11,19H,1-4,9-10H2
InChIKeyXQHZAQKPWIUJDK-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.99
Rot. Bonds3

About N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine

N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 86689321) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID86689321
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC NameN-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESO=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ccc2c1CCCC2
InChIInChI=1S/C18H18N2O4/c21-20(22)18-14-4-2-1-3-12(14)5-7-15(18)19-13-6-8-16-17(11-13)24-10-9-23-16/h5-8,11,19H,1-4,9-10H2
InChIKeyXQHZAQKPWIUJDK-UHFFFAOYSA-N
XLogP3.99
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.99
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

4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
CID 4851822
6-methyl-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 12835978
4-N-(2-chlorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530516
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid
CID 62514114
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
3-N-(2,3-dihydro-1H-inden-5-yl)-2-nitrobenzene-1,3-diamine
CID 80768030
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-difluorobenzonitrile
CID 107933278
1-[3-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486115
4-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine
CID 88999492

Frequently Asked Questions

What is the IUPAC name of N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 86689321) is N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine is O=[N+]([O-])c1c(Nc2ccc3c(c2)OCCO3)ccc2c1CCCC2.
What is the InChIKey of N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is XQHZAQKPWIUJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-20(22)18-14-4-2-1-3-12(14)5-7-15(18)19-13-6-8-16-17(11-13)24-10-9-23-16/h5-8,11,19H,1-4,9-10H2.
What are the key properties of N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 326.35 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 86689321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).