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

C16H14BrN3O4 — CID 2598747

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O4/c17-12-3-5-13(6-4-12)19-15(21)9-10-18-16(22)11-1-7-14(8-2-11)20(23)24/h1-8H,9-10H2,(H,18,22)(H,19,21)
InChIKeyCVHSVNRJLFLBFI-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.12
Rot. Bonds6

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

N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide (PubChem CID 2598747) has the molecular formula C16H14BrN3O4 and a molecular weight of 392.21 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
PubChem CID2598747
Molecular FormulaC16H14BrN3O4
Molecular Weight392.21 g/mol
Exact Mass391.02
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O4/c17-12-3-5-13(6-4-12)19-15(21)9-10-18-16(22)11-1-7-14(8-2-11)20(23)24/h1-8H,9-10H2,(H,18,22)(H,19,21)
InChIKeyCVHSVNRJLFLBFI-UHFFFAOYSA-N
XLogP3.12
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.12
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-[3-(4-bromoanilino)-3-oxopropyl]-4-chlorobenzamide
CID 7946251
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(cyclopropanecarbonylamino)benzamide
CID 52718973
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
N-[3-(4-morpholin-4-ylsulfonylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 24981162
4-bromo-N-[3-oxo-3-(4-phenoxyanilino)propyl]benzamide
CID 18230701
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
4-bromo-N-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]benzamide
CID 55796575
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700604
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
CID 60552508

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide (CID 2598747) is N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is CVHSVNRJLFLBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4/c17-12-3-5-13(6-4-12)19-15(21)9-10-18-16(22)11-1-7-14(8-2-11)20(23)24/h1-8H,9-10H2,(H,18,22)(H,19,21).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 392.21 g/mol, XLogP of 3.12, 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]-4-nitrobenzamide is sourced from PubChem (CID 2598747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).