N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide

C17H16BrN3O4 — CID 60552508

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCC(=O)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O4/c1-11-14(3-2-4-15(11)21(24)25)17(23)19-10-9-16(22)20-13-7-5-12(18)6-8-13/h2-8H,9-10H2,1H3,(H,19,23)(H,20,22)
InChIKeyLGSJEOYIBPYGSM-UHFFFAOYSA-N
MW406.24 g/mol
LogP3.42
Rot. Bonds6

About N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide

N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide (PubChem CID 60552508) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
PubChem CID60552508
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCCC(=O)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O4/c1-11-14(3-2-4-15(11)21(24)25)17(23)19-10-9-16(22)20-13-7-5-12(18)6-8-13/h2-8H,9-10H2,1H3,(H,19,23)(H,20,22)
InChIKeyLGSJEOYIBPYGSM-UHFFFAOYSA-N
XLogP3.42
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.42
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

N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide (CID 60552508) is N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCCC(=O)Nc2ccc(Br)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide?
The InChIKey is LGSJEOYIBPYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-11-14(3-2-4-15(11)21(24)25)17(23)19-10-9-16(22)20-13-7-5-12(18)6-8-13/h2-8H,9-10H2,1H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide has a molecular weight of 406.24 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 60552508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).