4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline

C11H15N3O3 — CID 154684587

IUPAC4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
SMILESCN1CCC(Oc2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H15N3O3/c1-13-5-4-9(7-13)17-8-2-3-10(12)11(6-8)14(15)16/h2-3,6,9H,4-5,7,12H2,1H3
InChIKeyMQSBHIKJSQUWDT-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.26
Rot. Bonds3

About 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline

4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline (PubChem CID 154684587) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
PubChem CID154684587
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
SMILESCN1CCC(Oc2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H15N3O3/c1-13-5-4-9(7-13)17-8-2-3-10(12)11(6-8)14(15)16/h2-3,6,9H,4-5,7,12H2,1H3
InChIKeyMQSBHIKJSQUWDT-UHFFFAOYSA-N
XLogP1.26
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
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

2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyaniline
CID 67208572
(1-methylpiperidin-4-yl) 4-amino-3-nitrobenzoate
CID 60717309
2-fluoro-4-(1-methylpiperidin-3-yl)oxyaniline
CID 89223990
(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 129386591
2,7-bis[[(3S)-1-methylpyrrolidin-3-yl]oxy]fluoren-9-one
CID 11406297
4-(3-methoxypyrrolidin-1-yl)sulfonyl-2-nitroaniline
CID 103535330
5-(2,6-dimethyloxan-4-yl)oxy-2-nitroaniline
CID 106752104
5-(3,4-dimethylcyclohexyl)oxy-2-nitroaniline
CID 106752069
5-(1-methylpyrrolidin-3-yl)oxypyridin-2-amine
CID 130834078
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
methyl 2-amino-5-(1-methylpiperidin-4-yl)oxybenzoate
CID 61307094
CID 140799111
CID 140799111

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline?
The IUPAC name of 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline (CID 154684587) is 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline.
What is the SMILES notation for 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline?
The canonical SMILES for 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline is CN1CCC(Oc2ccc(N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline?
The InChIKey is MQSBHIKJSQUWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-13-5-4-9(7-13)17-8-2-3-10(12)11(6-8)14(15)16/h2-3,6,9H,4-5,7,12H2,1H3.
What are the key properties of 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline?
4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline has a molecular weight of 237.26 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline is sourced from PubChem (CID 154684587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).