1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione

C17H21N3O5 — CID 133438610

IUPAC1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1CCC(Nc2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N3O5/c21-10-11-1-6-15(20(24)25)14(9-11)18-12-2-4-13(5-3-12)19-16(22)7-8-17(19)23/h1,6,9,12-13,18,21H,2-5,7-8,10H2
InChIKeyDMSJFKODKHKMRR-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione

1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione (PubChem CID 133438610) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione
PubChem CID133438610
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1CCC(Nc2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N3O5/c21-10-11-1-6-15(20(24)25)14(9-11)18-12-2-4-13(5-3-12)19-16(22)7-8-17(19)23/h1,6,9,12-13,18,21H,2-5,7-8,10H2
InChIKeyDMSJFKODKHKMRR-UHFFFAOYSA-N
XLogP1.96
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-[[1-(2-methylpropylsulfonyl)piperidin-4-yl]amino]-4-nitrophenyl]methanol
CID 133438835
[3-[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-4-nitrophenyl]methanol
CID 133437592
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133437830
N-cyclopropyl-5-iodo-2-nitroaniline
CID 129089634
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
[3-[(4-cyclopropylmorpholin-2-yl)methylamino]-4-nitrophenyl]methanol
CID 133437647
5-chloro-2-[[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]amino]benzonitrile
CID 133417699
[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-nitrophenyl]methanol
CID 133473258
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one
CID 133368608
[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol
CID 133438636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione (CID 133438610) is 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C1CCC(Nc2cc(CO)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione?
The InChIKey is DMSJFKODKHKMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c21-10-11-1-6-15(20(24)25)14(9-11)18-12-2-4-13(5-3-12)19-16(22)7-8-17(19)23/h1,6,9,12-13,18,21H,2-5,7-8,10H2.
What are the key properties of 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione?
1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione has a molecular weight of 347.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(hydroxymethyl)-2-nitroanilino]cyclohexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 133438610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).