5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline

C12H17ClN2O3 — CID 115469706

IUPAC5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
SMILESCCCC(COC)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-4-10(8-18-2)14-11-7-9(13)5-6-12(11)15(16)17/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyQWMDFPNISFYFRC-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.48
Rot. Bonds7

About 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline

5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline (PubChem CID 115469706) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
PubChem CID115469706
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
SMILESCCCC(COC)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-4-10(8-18-2)14-11-7-9(13)5-6-12(11)15(16)17/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyQWMDFPNISFYFRC-UHFFFAOYSA-N
XLogP3.48
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.48
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

2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
CID 114100735
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
2-amino-N-(5-chloro-2-nitrophenyl)-3-methoxypropanamide
CID 81082919
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
2-amino-N-(5-chloro-2-nitrophenyl)pentanamide
CID 43703652
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
5-chloro-N-(1-methoxy-2-methylpropan-2-yl)-2-nitroaniline
CID 22922509
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
4-bromo-5-fluoro-N-(1-methoxybutan-2-yl)-2-nitroaniline
CID 66110283

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline?
The IUPAC name of 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline (CID 115469706) is 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline?
The canonical SMILES for 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline is CCCC(COC)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline?
The InChIKey is QWMDFPNISFYFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-3-4-10(8-18-2)14-11-7-9(13)5-6-12(11)15(16)17/h5-7,10,14H,3-4,8H2,1-2H3.
What are the key properties of 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline?
5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline has a molecular weight of 272.73 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline is sourced from PubChem (CID 115469706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).