5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline

C12H15ClN2O2 — CID 113488868

IUPAC5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline
SMILESCCC1(Nc2cc(Cl)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H15ClN2O2/c1-2-12(6-3-7-12)14-10-8-9(13)4-5-11(10)15(16)17/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeySLUHPUOUVTVDQT-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.99
Rot. Bonds4

About 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline

5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline (PubChem CID 113488868) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline
PubChem CID113488868
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline
SMILESCCC1(Nc2cc(Cl)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H15ClN2O2/c1-2-12(6-3-7-12)14-10-8-9(13)4-5-11(10)15(16)17/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeySLUHPUOUVTVDQT-UHFFFAOYSA-N
XLogP3.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-ethylcyclohexyl)-2-nitroaniline
CID 171544439
N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline
CID 106493354
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
N-bromo-5-chloro-2-nitroaniline
CID 150892624
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
N-[1-(aminomethyl)cyclopentyl]-5-fluoro-2-nitroaniline
CID 63887235
N-(1-ethylcyclobutyl)-3-fluoro-4-nitrobenzamide
CID 113248304
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
N-(1-ethylcyclobutyl)-2,6-difluoro-3-nitrobenzamide
CID 107122310
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline?
The IUPAC name of 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline (CID 113488868) is 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline?
The canonical SMILES for 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline is CCC1(Nc2cc(Cl)ccc2[N+](=O)[O-])CCC1.
What is the InChIKey of 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline?
The InChIKey is SLUHPUOUVTVDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-2-12(6-3-7-12)14-10-8-9(13)4-5-11(10)15(16)17/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline?
5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline has a molecular weight of 254.72 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-ethylcyclobutyl)-2-nitroaniline is sourced from PubChem (CID 113488868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).