4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide

C13H11BrN2O4 — CID 9482035

IUPAC4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C13H11BrN2O4/c1-8(12-3-2-6-20-12)15-13(17)9-4-5-10(14)11(7-9)16(18)19/h2-8H,1H3,(H,15,17)/t8-/m0/s1
InChIKeyGGUZLTUIDLQTRS-QMMMGPOBSA-N
MW339.15 g/mol
LogP3.44
Rot. Bonds4

About 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide

4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide (PubChem CID 9482035) has the molecular formula C13H11BrN2O4 and a molecular weight of 339.15 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
PubChem CID9482035
Molecular FormulaC13H11BrN2O4
Molecular Weight339.15 g/mol
Exact Mass337.99
IUPAC Name4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccco1
InChIInChI=1S/C13H11BrN2O4/c1-8(12-3-2-6-20-12)15-13(17)9-4-5-10(14)11(7-9)16(18)19/h2-8H,1H3,(H,15,17)/t8-/m0/s1
InChIKeyGGUZLTUIDLQTRS-QMMMGPOBSA-N
XLogP3.44
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
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

4-bromo-N-[1-(furan-2-yl)ethyl]-3-hydroxybenzamide
CID 103871268
4-bromo-3-chloro-N-[1-(furan-2-yl)ethyl]benzamide
CID 80965940
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
CID 79767523
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-[1-(furan-2-yl)ethylamino]-N-methyl-3-nitrobenzamide
CID 78969781
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
5-fluoro-N-[1-(furan-2-yl)ethyl]-2-nitrobenzamide
CID 60875839
2,5-difluoro-N-[1-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 115766373
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
N-[1-(furan-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103799854
3,4-dichloro-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 7995956

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide (CID 9482035) is 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide is C[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccco1.
What is the InChIKey of 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide?
The InChIKey is GGUZLTUIDLQTRS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11BrN2O4/c1-8(12-3-2-6-20-12)15-13(17)9-4-5-10(14)11(7-9)16(18)19/h2-8H,1H3,(H,15,17)/t8-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide?
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide has a molecular weight of 339.15 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 9482035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).