4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide

C13H15BrN2O4 — CID 51683131

IUPAC4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)[C@H]1CCCO1
InChIInChI=1S/C13H15BrN2O4/c1-8(12-3-2-6-20-12)15-13(17)9-4-5-10(14)11(7-9)16(18)19/h4-5,7-8,12H,2-3,6H2,1H3,(H,15,17)/t8-,12+/m0/s1
InChIKeyHDHKNOWDIDHCJQ-QPUJVOFHSA-N
MW343.18 g/mol
LogP2.65
Rot. Bonds4

About 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide

4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide (PubChem CID 51683131) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
PubChem CID51683131
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)[C@H]1CCCO1
InChIInChI=1S/C13H15BrN2O4/c1-8(12-3-2-6-20-12)15-13(17)9-4-5-10(14)11(7-9)16(18)19/h4-5,7-8,12H,2-3,6H2,1H3,(H,15,17)/t8-,12+/m0/s1
InChIKeyHDHKNOWDIDHCJQ-QPUJVOFHSA-N
XLogP2.65
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.65
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-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421
3-(methylamino)-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62682287
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
3-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62680373
4-amino-3-chloro-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62154118
4-methyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 27232652
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560
3-hydroxy-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 104627700
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide?
The IUPAC name of 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide (CID 51683131) is 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide is C[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)[C@H]1CCCO1.
What is the InChIKey of 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide?
The InChIKey is HDHKNOWDIDHCJQ-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8(12-3-2-6-20-12)15-13(17)9-4-5-10(14)11(7-9)16(18)19/h4-5,7-8,12H,2-3,6H2,1H3,(H,15,17)/t8-,12+/m0/s1.
What are the key properties of 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide?
4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide has a molecular weight of 343.18 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]benzamide is sourced from PubChem (CID 51683131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).