N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide

C14H12BrN3O3 — CID 115936424

IUPACN-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
SMILESCNc1c(C(=O)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O3/c1-16-13-11(3-2-4-12(13)18(20)21)14(19)17-10-7-5-9(15)6-8-10/h2-8,16H,1H3,(H,17,19)
InChIKeyRULHVNDQOQLTTM-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.65
Rot. Bonds4

About N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide

N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide (PubChem CID 115936424) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
PubChem CID115936424
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC NameN-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide
SMILESCNc1c(C(=O)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O3/c1-16-13-11(3-2-4-12(13)18(20)21)14(19)17-10-7-5-9(15)6-8-10/h2-8,16H,1H3,(H,17,19)
InChIKeyRULHVNDQOQLTTM-UHFFFAOYSA-N
XLogP3.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.65
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 115936364
2-(methylamino)-N-(5-methyl-3-pyridinyl)-3-nitrobenzamide
CID 104773290
2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936516
2-(methylamino)-N-(2-methylphenyl)-3-nitrobenzamide
CID 115936448
N-(2-iodophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936457
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide (CID 115936424) is N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide is CNc1c(C(=O)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide?
The InChIKey is RULHVNDQOQLTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-16-13-11(3-2-4-12(13)18(20)21)14(19)17-10-7-5-9(15)6-8-10/h2-8,16H,1H3,(H,17,19).
What are the key properties of N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide?
N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide has a molecular weight of 350.17 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 115936424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).