2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

C12H15ClN2O3 — CID 113483376

IUPAC2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCOC1
InChIInChI=1S/C12H15ClN2O3/c1-8(9-4-5-18-7-9)14-12-6-10(15(16)17)2-3-11(12)13/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyYSVVWZGYKNEQLK-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.09
Rot. Bonds4

About 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline

2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (PubChem CID 113483376) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
PubChem CID113483376
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
SMILESCC(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCOC1
InChIInChI=1S/C12H15ClN2O3/c1-8(9-4-5-18-7-9)14-12-6-10(15(16)17)2-3-11(12)13/h2-3,6,8-9,14H,4-5,7H2,1H3
InChIKeyYSVVWZGYKNEQLK-UHFFFAOYSA-N
XLogP3.09
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.09
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

4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113350229
5-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 113483482
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
2-chloro-N-(dicyclopropylmethyl)-5-nitroaniline
CID 43718933
5-nitro-N-[1-(oxolan-3-yl)ethyl]pyridin-2-amine
CID 113243988
N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768954
3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
2,3-dichloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 107189551
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The IUPAC name of 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline (CID 113483376) is 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is CC(Nc1cc([N+](=O)[O-])ccc1Cl)C1CCOC1.
What is the InChIKey of 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
The InChIKey is YSVVWZGYKNEQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8(9-4-5-18-7-9)14-12-6-10(15(16)17)2-3-11(12)13/h2-3,6,8-9,14H,4-5,7H2,1H3.
What are the key properties of 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline?
2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline has a molecular weight of 270.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[1-(oxolan-3-yl)ethyl]aniline is sourced from PubChem (CID 113483376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).