4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline

C13H17ClN2O3 — CID 133275519

IUPAC4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline
SMILESCC(CC1CCCO1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-9(7-11-3-2-6-19-11)15-12-5-4-10(14)8-13(12)16(17)18/h4-5,8-9,11,15H,2-3,6-7H2,1H3
InChIKeyWGMIQZXHFLKLSG-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.62
Rot. Bonds5

About 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline

4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline (PubChem CID 133275519) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline
PubChem CID133275519
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline
SMILESCC(CC1CCCO1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-9(7-11-3-2-6-19-11)15-12-5-4-10(14)8-13(12)16(17)18/h4-5,8-9,11,15H,2-3,6-7H2,1H3
InChIKeyWGMIQZXHFLKLSG-UHFFFAOYSA-N
XLogP3.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.62
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

N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
CID 113489778
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline?
The IUPAC name of 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline (CID 133275519) is 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline.
What is the SMILES notation for 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline?
The canonical SMILES for 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline is CC(CC1CCCO1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline?
The InChIKey is WGMIQZXHFLKLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9(7-11-3-2-6-19-11)15-12-5-4-10(14)8-13(12)16(17)18/h4-5,8-9,11,15H,2-3,6-7H2,1H3.
What are the key properties of 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline?
4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline has a molecular weight of 284.74 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[1-(oxolan-2-yl)propan-2-yl]aniline is sourced from PubChem (CID 133275519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).