(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate

C15H12BrClN2O4 — CID 7920826

IUPAC(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)Oc2c(C)cc(Br)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrClN2O4/c1-8-5-10(16)7-11(17)14(8)23-15(20)9-3-4-12(18-2)13(6-9)19(21)22/h3-7,18H,1-2H3
InChIKeyDIEFEBFVYCGJDL-UHFFFAOYSA-N
MW399.63 g/mol
LogP4.58
Rot. Bonds4

About (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate

(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate (PubChem CID 7920826) has the molecular formula C15H12BrClN2O4 and a molecular weight of 399.63 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
PubChem CID7920826
Molecular FormulaC15H12BrClN2O4
Molecular Weight399.63 g/mol
Exact Mass397.97
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)Oc2c(C)cc(Br)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12BrClN2O4/c1-8-5-10(16)7-11(17)14(8)23-15(20)9-3-4-12(18-2)13(6-9)19(21)22/h3-7,18H,1-2H3
InChIKeyDIEFEBFVYCGJDL-UHFFFAOYSA-N
XLogP4.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2,6-dimethylphenyl) 4-chloro-3-nitrobenzoate
CID 3307499
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650754
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
(4-bromo-2,6-dimethylphenyl) 2-nitrobenzoate
CID 2211561
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate (CID 7920826) is (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)Oc2c(C)cc(Br)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate?
The InChIKey is DIEFEBFVYCGJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O4/c1-8-5-10(16)7-11(17)14(8)23-15(20)9-3-4-12(18-2)13(6-9)19(21)22/h3-7,18H,1-2H3.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate?
(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate has a molecular weight of 399.63 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7920826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).