N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide

C17H15BrN4O3 — CID 133478185

IUPACN-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15BrN4O3/c1-11-7-13(18)4-5-14(11)20-17(23)10-21(2)16-8-12(9-19)3-6-15(16)22(24)25/h3-8H,10H2,1-2H3,(H,20,23)
InChIKeyKTRMXEVFTUQLCE-UHFFFAOYSA-N
MW403.24 g/mol
LogP3.61
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide

N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide (PubChem CID 133478185) has the molecular formula C17H15BrN4O3 and a molecular weight of 403.24 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
PubChem CID133478185
Molecular FormulaC17H15BrN4O3
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC NameN-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)c1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15BrN4O3/c1-11-7-13(18)4-5-14(11)20-17(23)10-21(2)16-8-12(9-19)3-6-15(16)22(24)25/h3-8H,10H2,1-2H3,(H,20,23)
InChIKeyKTRMXEVFTUQLCE-UHFFFAOYSA-N
XLogP3.61
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 53.61
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'}

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Related Compounds

ethyl 2-(5-cyano-N-methyl-2-nitroanilino)acetate
CID 104714079
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(dimethylamino)-N-methyl-3-nitrobenzamide
CID 27761598
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
CID 65341813
2-[[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 56549281
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26678347
3-[5-hydroxypentyl(methyl)amino]-4-nitrobenzonitrile
CID 107203501
N-(2-nitrophenyl)-2-(N,2,5-trimethylanilino)acetamide
CID 47060051

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide (CID 133478185) is N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)c1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide?
The InChIKey is KTRMXEVFTUQLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3/c1-11-7-13(18)4-5-14(11)20-17(23)10-21(2)16-8-12(9-19)3-6-15(16)22(24)25/h3-8H,10H2,1-2H3,(H,20,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide?
N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide has a molecular weight of 403.24 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide is sourced from PubChem (CID 133478185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).