methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate

C17H22N2O5 — CID 133377630

IUPACmethyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
SMILESCOC(=O)c1cc(NC2CCOC3(CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-23-16(20)14-10-12(4-5-15(14)19(21)22)18-13-6-9-24-17(11-13)7-2-3-8-17/h4-5,10,13,18H,2-3,6-9,11H2,1H3
InChIKeyLWXVEMZZBKEFTQ-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.29
Rot. Bonds4

About methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate

methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate (PubChem CID 133377630) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
PubChem CID133377630
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
SMILESCOC(=O)c1cc(NC2CCOC3(CCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O5/c1-23-16(20)14-10-12(4-5-15(14)19(21)22)18-13-6-9-24-17(11-13)7-2-3-8-17/h4-5,10,13,18H,2-3,6-9,11H2,1H3
InChIKeyLWXVEMZZBKEFTQ-UHFFFAOYSA-N
XLogP3.29
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.29
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

ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate
CID 133377852
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
N-(4-nitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133377935
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898004
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
N-(4-methylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898330
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79903117
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
N-(3-ethylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898400

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate?
The IUPAC name of methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate (CID 133377630) is methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate.
What is the SMILES notation for methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate?
The canonical SMILES for methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate is COC(=O)c1cc(NC2CCOC3(CCCC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate?
The InChIKey is LWXVEMZZBKEFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-23-16(20)14-10-12(4-5-15(14)19(21)22)18-13-6-9-24-17(11-13)7-2-3-8-17/h4-5,10,13,18H,2-3,6-9,11H2,1H3.
What are the key properties of methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate?
methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate has a molecular weight of 334.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate is sourced from PubChem (CID 133377630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).