3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline

C16H17N3O2 — CID 80798609

IUPAC3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(N2Cc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-2-17-14-8-5-9-15(16(14)19(20)21)18-10-12-6-3-4-7-13(12)11-18/h3-9,17H,2,10-11H2,1H3
InChIKeyUUFZGFTWINMJTD-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.55
Rot. Bonds4

About 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline

3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline (PubChem CID 80798609) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
PubChem CID80798609
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(N2Cc3ccccc3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-2-17-14-8-5-9-15(16(14)19(20)21)18-10-12-6-3-4-7-13(12)11-18/h3-9,17H,2,10-11H2,1H3
InChIKeyUUFZGFTWINMJTD-UHFFFAOYSA-N
XLogP3.55
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dimethylmorpholin-4-yl)-2-nitro-N-propylaniline
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3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
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4-[2-nitro-3-(propylamino)phenyl]-1,4-diazepan-2-one
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CID 147627108

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline (CID 80798609) is 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline is CCNc1cccc(N2Cc3ccccc3C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline?
The InChIKey is UUFZGFTWINMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-17-14-8-5-9-15(16(14)19(20)21)18-10-12-6-3-4-7-13(12)11-18/h3-9,17H,2,10-11H2,1H3.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline?
3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline has a molecular weight of 283.33 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-N-ethyl-2-nitroaniline is sourced from PubChem (CID 80798609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).