4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde

C13H16N2O4 — CID 112626090

IUPAC4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
SMILESCC(O)C1CCN(c2ccc(C=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O4/c1-9(17)11-4-5-14(7-11)12-3-2-10(8-16)6-13(12)15(18)19/h2-3,6,8-9,11,17H,4-5,7H2,1H3
InChIKeyCMQUZPKPYAHNFX-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.61
Rot. Bonds4

About 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde

4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde (PubChem CID 112626090) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
PubChem CID112626090
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
SMILESCC(O)C1CCN(c2ccc(C=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O4/c1-9(17)11-4-5-14(7-11)12-3-2-10(8-16)6-13(12)15(18)19/h2-3,6,8-9,11,17H,4-5,7H2,1H3
InChIKeyCMQUZPKPYAHNFX-UHFFFAOYSA-N
XLogP1.61
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
3-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 112626097
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-3-yl]ethanol
CID 133397852
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
3-fluoro-4-[4-(1-hydroxyethyl)piperidin-1-yl]benzaldehyde
CID 106836349
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
[4-[3-(1-hydroxyethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133397814
3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde (CID 112626090) is 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde is CC(O)C1CCN(c2ccc(C=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is CMQUZPKPYAHNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(17)11-4-5-14(7-11)12-3-2-10(8-16)6-13(12)15(18)19/h2-3,6,8-9,11,17H,4-5,7H2,1H3.
What are the key properties of 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde?
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 264.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 112626090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).