5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline

C9H10BrClN2O2 — CID 90077972

IUPAC5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
SMILESCN(CCCl)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrClN2O2/c1-12(5-4-11)9-6-7(10)2-3-8(9)13(14)15/h2-3,6H,4-5H2,1H3
InChIKeyZMWIOQONVNDXOD-UHFFFAOYSA-N
MW293.55 g/mol
LogP3.03
Rot. Bonds4

About 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline

5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline (PubChem CID 90077972) has the molecular formula C9H10BrClN2O2 and a molecular weight of 293.55 g/mol. Its IUPAC name is 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
PubChem CID90077972
Molecular FormulaC9H10BrClN2O2
Molecular Weight293.55 g/mol
Exact Mass291.96
IUPAC Name5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
SMILESCN(CCCl)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrClN2O2/c1-12(5-4-11)9-6-7(10)2-3-8(9)13(14)15/h2-3,6H,4-5H2,1H3
InChIKeyZMWIOQONVNDXOD-UHFFFAOYSA-N
XLogP3.03
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.55
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
5-bromo-N-(2-chloroethyl)-2-fluoro-N-methylaniline
CID 115214767
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
5-bromo-N-methyl-2-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 133368508
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120
2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
N-(2-chloroethyl)-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 97037317
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
N'-(5-fluoro-2-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 90383171

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline?
The IUPAC name of 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline (CID 90077972) is 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline?
The canonical SMILES for 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline is CN(CCCl)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline?
The InChIKey is ZMWIOQONVNDXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O2/c1-12(5-4-11)9-6-7(10)2-3-8(9)13(14)15/h2-3,6H,4-5H2,1H3.
What are the key properties of 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline?
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline has a molecular weight of 293.55 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 90077972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).