5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline

C11H13ClN2O3 — CID 2915714

IUPAC5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCC1CCCO1
InChIInChI=1S/C11H13ClN2O3/c12-8-3-4-11(14(15)16)10(6-8)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyFRZUVHDQPWEAFJ-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.84
Rot. Bonds4

About 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline

5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline (PubChem CID 2915714) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
PubChem CID2915714
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCC1CCCO1
InChIInChI=1S/C11H13ClN2O3/c12-8-3-4-11(14(15)16)10(6-8)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2
InChIKeyFRZUVHDQPWEAFJ-UHFFFAOYSA-N
XLogP2.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.84
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

5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
4-fluoro-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 113220624
2,3-difluoro-6-nitro-N-(oxolan-2-ylmethyl)aniline
CID 62533651
4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 789164
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline (CID 2915714) is 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(Cl)cc1NCC1CCCO1.
What is the InChIKey of 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is FRZUVHDQPWEAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-8-3-4-11(14(15)16)10(6-8)13-7-9-2-1-5-17-9/h3-4,6,9,13H,1-2,5,7H2.
What are the key properties of 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline?
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 256.69 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 2915714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).