N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide

C15H12Br3N3O3 — CID 98092764

IUPACN-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide
SMILESO=C(N[C@H](Nc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c1ccccc1
InChIInChI=1S/C15H12Br3N3O3/c16-15(17,18)14(20-13(22)10-6-2-1-3-7-10)19-11-8-4-5-9-12(11)21(23)24/h1-9,14,19H,(H,20,22)/t14-/m0/s1
InChIKeyREIAGQPEVPXOFV-AWEZNQCLSA-N
MW521.99 g/mol
LogP4.60
Rot. Bonds5

About N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide

N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide (PubChem CID 98092764) has the molecular formula C15H12Br3N3O3 and a molecular weight of 521.99 g/mol. Its IUPAC name is N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide
PubChem CID98092764
Molecular FormulaC15H12Br3N3O3
Molecular Weight521.99 g/mol
Exact Mass518.84
IUPAC NameN-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide
SMILESO=C(N[C@H](Nc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c1ccccc1
InChIInChI=1S/C15H12Br3N3O3/c16-15(17,18)14(20-13(22)10-6-2-1-3-7-10)19-11-8-4-5-9-12(11)21(23)24/h1-9,14,19H,(H,20,22)/t14-/m0/s1
InChIKeyREIAGQPEVPXOFV-AWEZNQCLSA-N
XLogP4.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.99
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-tribromo-1-(4-nitroanilino)ethyl]benzamide
CID 98092768
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
1-benzamido-3-(2-nitrophenyl)urea
CID 91390180
4-iodo-N-(2-nitrophenyl)benzamide
CID 2889506
N-[(1R)-2,2,2-tribromo-1-(4-sulfamoylanilino)ethyl]benzamide
CID 1380220
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571
N-[(1R)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379486
N-[(1S)-2,2,2-trichloro-1-(2-fluoroanilino)ethyl]benzamide
CID 1379485
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
N,N-dichloro-2-(2-nitroanilino)-2-phenylacetamide
CID 54348060
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
CID 3311482

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide?
The IUPAC name of N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide (CID 98092764) is N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide?
The canonical SMILES for N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide is O=C(N[C@H](Nc1ccccc1[N+](=O)[O-])C(Br)(Br)Br)c1ccccc1.
What is the InChIKey of N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide?
The InChIKey is REIAGQPEVPXOFV-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12Br3N3O3/c16-15(17,18)14(20-13(22)10-6-2-1-3-7-10)19-11-8-4-5-9-12(11)21(23)24/h1-9,14,19H,(H,20,22)/t14-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide?
N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide has a molecular weight of 521.99 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-tribromo-1-(2-nitroanilino)ethyl]benzamide is sourced from PubChem (CID 98092764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).