(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate

C15H11BrClNO4 — CID 3307499

IUPAC(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11BrClNO4/c1-8-5-11(16)6-9(2)14(8)22-15(19)10-3-4-12(17)13(7-10)18(20)21/h3-7H,1-2H3
InChIKeyKZQYIXATTMTLDA-UHFFFAOYSA-N
MW384.61 g/mol
LogP4.85
Rot. Bonds3

About (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate

(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate (PubChem CID 3307499) has the molecular formula C15H11BrClNO4 and a molecular weight of 384.61 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
PubChem CID3307499
Molecular FormulaC15H11BrClNO4
Molecular Weight384.61 g/mol
Exact Mass382.96
IUPAC Name(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
SMILESCc1cc(Br)cc(C)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11BrClNO4/c1-8-5-11(16)6-9(2)14(8)22-15(19)10-3-4-12(17)13(7-10)18(20)21/h3-7H,1-2H3
InChIKeyKZQYIXATTMTLDA-UHFFFAOYSA-N
XLogP4.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.85
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7920826
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-nitrobenzoate
CID 5129890
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
[2-bromo-6-methoxy-4-(2-nitroethenyl)phenyl] 4-chloro-3-nitrobenzoate
CID 23883791
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
(4-methyl-8-oxo-6,7-dihydro-5H-naphthalen-1-yl) 4-chloro-3-nitrobenzoate
CID 8910540
[amino-(4-bromobenzoyl)amino] 4-chloro-3-nitrobenzoate
CID 90969115
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate (CID 3307499) is (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate is Cc1cc(Br)cc(C)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate?
The InChIKey is KZQYIXATTMTLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClNO4/c1-8-5-11(16)6-9(2)14(8)22-15(19)10-3-4-12(17)13(7-10)18(20)21/h3-7H,1-2H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate?
(4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate has a molecular weight of 384.61 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 3307499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).