4-nitro-2-(1-pyridin-3-ylethoxy)aniline

C13H13N3O3 — CID 82037809

IUPAC4-nitro-2-(1-pyridin-3-ylethoxy)aniline
SMILESCC(Oc1cc([N+](=O)[O-])ccc1N)c1cccnc1
InChIInChI=1S/C13H13N3O3/c1-9(10-3-2-6-15-8-10)19-13-7-11(16(17)18)4-5-12(13)14/h2-9H,14H2,1H3
InChIKeyHRCFHELEWNFMHQ-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.71
Rot. Bonds4

About 4-nitro-2-(1-pyridin-3-ylethoxy)aniline

4-nitro-2-(1-pyridin-3-ylethoxy)aniline (PubChem CID 82037809) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-nitro-2-(1-pyridin-3-ylethoxy)aniline.

Molecular Properties

Compound Name4-nitro-2-(1-pyridin-3-ylethoxy)aniline
PubChem CID82037809
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name4-nitro-2-(1-pyridin-3-ylethoxy)aniline
SMILESCC(Oc1cc([N+](=O)[O-])ccc1N)c1cccnc1
InChIInChI=1S/C13H13N3O3/c1-9(10-3-2-6-15-8-10)19-13-7-11(16(17)18)4-5-12(13)14/h2-9H,14H2,1H3
InChIKeyHRCFHELEWNFMHQ-UHFFFAOYSA-N
XLogP2.71
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.71
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

1-(2-amino-5-nitrophenoxy)ethanol
CID 70496099
1-methoxy-4-nitro-2-[(1S)-1-(3-nitrophenyl)ethoxy]benzene
CID 9356044
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
5-(1-pyridin-3-ylethoxy)naphthalen-1-amine
CID 82037866
(2-methyl-5-nitrophenyl)-pyridin-3-ylmethanamine
CID 43825641
1-(3-nitrophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43181736
3-(1-pyridin-3-ylethoxy)aniline
CID 82036967
2-amino-N-cyclopropyl-5-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 119034790
2-(difluoromethyl)-4-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 63748816
(1S)-N-[(2-bromo-4-nitrophenyl)methyl]-1-pyridin-3-ylethanamine
CID 81405020
2-[1-(3-nitrophenyl)ethoxy]benzonitrile
CID 18090993
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(1-pyridin-3-ylethoxy)aniline?
The IUPAC name of 4-nitro-2-(1-pyridin-3-ylethoxy)aniline (CID 82037809) is 4-nitro-2-(1-pyridin-3-ylethoxy)aniline.
What is the SMILES notation for 4-nitro-2-(1-pyridin-3-ylethoxy)aniline?
The canonical SMILES for 4-nitro-2-(1-pyridin-3-ylethoxy)aniline is CC(Oc1cc([N+](=O)[O-])ccc1N)c1cccnc1.
What is the InChIKey of 4-nitro-2-(1-pyridin-3-ylethoxy)aniline?
The InChIKey is HRCFHELEWNFMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9(10-3-2-6-15-8-10)19-13-7-11(16(17)18)4-5-12(13)14/h2-9H,14H2,1H3.
What are the key properties of 4-nitro-2-(1-pyridin-3-ylethoxy)aniline?
4-nitro-2-(1-pyridin-3-ylethoxy)aniline has a molecular weight of 259.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(1-pyridin-3-ylethoxy)aniline is sourced from PubChem (CID 82037809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).