4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid

C14H18N2O5 — CID 102898695

IUPAC4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H18N2O5/c17-13(18)12-7-10(16(19)20)8-15(12)9-11-3-6-14(21-11)4-1-2-5-14/h7-8,11H,1-6,9H2,(H,17,18)
InChIKeyUVNSEKSFDFWRHA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.59
Rot. Bonds4

About 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid

4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 102898695) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID102898695
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H18N2O5/c17-13(18)12-7-10(16(19)20)8-15(12)9-11-3-6-14(21-11)4-1-2-5-14/h7-8,11H,1-6,9H2,(H,17,18)
InChIKeyUVNSEKSFDFWRHA-UHFFFAOYSA-N
XLogP2.59
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.59
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

1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
CID 102898721
4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 65162891
1-(1-oxaspiro[4.5]decan-2-ylmethyl)-2-oxopyridine-4-carboxylic acid
CID 102898720
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898692
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
N-[(4-nitrophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896886
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
5-amino-4-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyridin-2-one
CID 102897974
1-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-4-carboxylic acid
CID 102899119
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid (CID 102898695) is 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1CC1CCC2(CCCC2)O1.
What is the InChIKey of 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is UVNSEKSFDFWRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-13(18)12-7-10(16(19)20)8-15(12)9-11-3-6-14(21-11)4-1-2-5-14/h7-8,11H,1-6,9H2,(H,17,18).
What are the key properties of 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid?
4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 102898695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).