2-bromo-4-chloro-N,N-diethyl-6-nitroaniline

C10H12BrClN2O2 — CID 50879567

IUPAC2-bromo-4-chloro-N,N-diethyl-6-nitroaniline
SMILESCCN(CC)c1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrClN2O2/c1-3-13(4-2)10-8(11)5-7(12)6-9(10)14(15)16/h5-6H,3-4H2,1-2H3
InChIKeyBIMXZPVFNZBADQ-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.86
Rot. Bonds4

About 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline

2-bromo-4-chloro-N,N-diethyl-6-nitroaniline (PubChem CID 50879567) has the molecular formula C10H12BrClN2O2 and a molecular weight of 307.57 g/mol. Its IUPAC name is 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline.

Molecular Properties

Compound Name2-bromo-4-chloro-N,N-diethyl-6-nitroaniline
PubChem CID50879567
Molecular FormulaC10H12BrClN2O2
Molecular Weight307.57 g/mol
Exact Mass305.98
IUPAC Name2-bromo-4-chloro-N,N-diethyl-6-nitroaniline
SMILESCCN(CC)c1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12BrClN2O2/c1-3-13(4-2)10-8(11)5-7(12)6-9(10)14(15)16/h5-6H,3-4H2,1-2H3
InChIKeyBIMXZPVFNZBADQ-UHFFFAOYSA-N
XLogP3.86
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
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

2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
2-bromo-4-chloro-N-ethyl-6-nitroaniline
CID 134174808
N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
CID 171606394
1-[3-chloro-4-(diethylamino)-5-nitrophenyl]ethanone
CID 71319679
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
N-(2,6-dibromo-4-chlorophenyl)-N-methyl-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13218729
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
N-(2-bromo-4-chloro-6-nitrophenyl)formamide
CID 168651183
4-chloro-2,6-dinitrophenolate
CID 36690453
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
CID 134180396

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline?
The IUPAC name of 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline (CID 50879567) is 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline.
What is the SMILES notation for 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline?
The canonical SMILES for 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline is CCN(CC)c1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline?
The InChIKey is BIMXZPVFNZBADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O2/c1-3-13(4-2)10-8(11)5-7(12)6-9(10)14(15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline?
2-bromo-4-chloro-N,N-diethyl-6-nitroaniline has a molecular weight of 307.57 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N,N-diethyl-6-nitroaniline is sourced from PubChem (CID 50879567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).