1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol

C12H17N3O4 — CID 106674514

IUPAC1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
SMILESCCNc1cccc(N2CC(O)C(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-13-8-4-3-5-9(12(8)15(18)19)14-6-10(16)11(17)7-14/h3-5,10-11,13,16-17H,2,6-7H2,1H3
InChIKeyJCXIPHMITAXQKV-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.57
Rot. Bonds4

About 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol

1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol (PubChem CID 106674514) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
PubChem CID106674514
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol
SMILESCCNc1cccc(N2CC(O)C(O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-13-8-4-3-5-9(12(8)15(18)19)14-6-10(16)11(17)7-14/h3-5,10-11,13,16-17H,2,6-7H2,1H3
InChIKeyJCXIPHMITAXQKV-UHFFFAOYSA-N
XLogP0.57
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.57
H-Bond Donors ≤ 53
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'}

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Related Compounds

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3-(3,4-dimethylpiperazin-1-yl)-2-nitro-N-propylaniline
CID 80816918
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
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3-bromo-N-ethyl-2-nitroaniline
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CID 103541919
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CID 106137977

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol (CID 106674514) is 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol is CCNc1cccc(N2CC(O)C(O)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol?
The InChIKey is JCXIPHMITAXQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-13-8-4-3-5-9(12(8)15(18)19)14-6-10(16)11(17)7-14/h3-5,10-11,13,16-17H,2,6-7H2,1H3.
What are the key properties of 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol?
1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol has a molecular weight of 267.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)-2-nitrophenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106674514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).