ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate

C19H26N2O5 — CID 133377852

IUPACethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate
SMILESCCOC(=O)c1cc(NC2CCOC3(CCCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O5/c1-2-25-18(22)16-12-14(6-7-17(16)21(23)24)20-15-8-11-26-19(13-15)9-4-3-5-10-19/h6-7,12,15,20H,2-5,8-11,13H2,1H3
InChIKeyYGWULXGJUTVWIC-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate

ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate (PubChem CID 133377852) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate
PubChem CID133377852
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nameethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate
SMILESCCOC(=O)c1cc(NC2CCOC3(CCCCC3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H26N2O5/c1-2-25-18(22)16-12-14(6-7-17(16)21(23)24)20-15-8-11-26-19(13-15)9-4-3-5-10-19/h6-7,12,15,20H,2-5,8-11,13H2,1H3
InChIKeyYGWULXGJUTVWIC-UHFFFAOYSA-N
XLogP4.07
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.07
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

methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
CID 133377630
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-(4-methylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898330
N-(5-bromo-2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377759
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
1-N-(2,2-diethyloxan-4-yl)-4-nitrobenzene-1,3-diamine
CID 106749518
N-(2-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377777
N-(3-ethylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898400
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79903117
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate?
The IUPAC name of ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate (CID 133377852) is ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate.
What is the SMILES notation for ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate?
The canonical SMILES for ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate is CCOC(=O)c1cc(NC2CCOC3(CCCCC3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate?
The InChIKey is YGWULXGJUTVWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-2-25-18(22)16-12-14(6-7-17(16)21(23)24)20-15-8-11-26-19(13-15)9-4-3-5-10-19/h6-7,12,15,20H,2-5,8-11,13H2,1H3.
What are the key properties of ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate?
ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-5-(1-oxaspiro[5.5]undecan-4-ylamino)benzoate is sourced from PubChem (CID 133377852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).