2-(4-chloro-2-nitroanilino)ethyl-ethylazanium

C10H15ClN3O2+ — CID 3267348

IUPAC2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
SMILESCC[NH2+]CCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c1-2-12-5-6-13-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3/p+1
InChIKeySHNBUSUDWYIGDK-UHFFFAOYSA-O
MW244.70 g/mol
LogP1.24
Rot. Bonds6

About 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium

2-(4-chloro-2-nitroanilino)ethyl-ethylazanium (PubChem CID 3267348) has the molecular formula C10H15ClN3O2+ and a molecular weight of 244.70 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
PubChem CID3267348
Molecular FormulaC10H15ClN3O2+
Molecular Weight244.70 g/mol
Exact Mass244.08
IUPAC Name2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
SMILESCC[NH2+]CCNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c1-2-12-5-6-13-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3/p+1
InChIKeySHNBUSUDWYIGDK-UHFFFAOYSA-O
XLogP1.24
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
2-(4-chloro-2-nitroanilino)-N-methylethanesulfonamide
CID 103081288
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
2-[(4-chloro-2-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81412428
3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185290
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium?
The IUPAC name of 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium (CID 3267348) is 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium is CC[NH2+]CCNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium?
The InChIKey is SHNBUSUDWYIGDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H14ClN3O2/c1-2-12-5-6-13-9-4-3-8(11)7-10(9)14(15)16/h3-4,7,12-13H,2,5-6H2,1H3/p+1.
What are the key properties of 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium?
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium has a molecular weight of 244.70 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)ethyl-ethylazanium is sourced from PubChem (CID 3267348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).