[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol

C12H17N3O3 — CID 62207713

IUPAC[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESNc1ccc(CN2CCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c13-11-4-3-9(6-12(11)15(17)18)7-14-5-1-2-10(14)8-16/h3-4,6,10,16H,1-2,5,7-8,13H2
InChIKeyXGGSCNOCDLVVBE-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.13
Rot. Bonds4

About [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol

[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 62207713) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
PubChem CID62207713
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
SMILESNc1ccc(CN2CCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c13-11-4-3-9(6-12(11)15(17)18)7-14-5-1-2-10(14)8-16/h3-4,6,10,16H,1-2,5,7-8,13H2
InChIKeyXGGSCNOCDLVVBE-UHFFFAOYSA-N
XLogP1.13
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455
[1-[(3-amino-4-chlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407185
2-[1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 62246313
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
2-amino-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]phenol
CID 61406900
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137

Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol (CID 62207713) is [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol is Nc1ccc(CN2CCCC2CO)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is XGGSCNOCDLVVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-11-4-3-9(6-12(11)15(17)18)7-14-5-1-2-10(14)8-16/h3-4,6,10,16H,1-2,5,7-8,13H2.
What are the key properties of [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol?
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 251.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 62207713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).