4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide

C10H11BrN2O4 — CID 79027938

IUPAC4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](CO)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O4/c1-6(5-14)12-10(15)7-2-3-8(11)9(4-7)13(16)17/h2-4,6,14H,5H2,1H3,(H,12,15)/t6-/m1/s1
InChIKeyXTGLSVUHWDGZPW-ZCFIWIBFSA-N
MW303.11 g/mol
LogP1.47
Rot. Bonds4

About 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide

4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide (PubChem CID 79027938) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
PubChem CID79027938
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
SMILESC[C@H](CO)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O4/c1-6(5-14)12-10(15)7-2-3-8(11)9(4-7)13(16)17/h2-4,6,14H,5H2,1H3,(H,12,15)/t6-/m1/s1
InChIKeyXTGLSVUHWDGZPW-ZCFIWIBFSA-N
XLogP1.47
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.47
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

4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
4-bromo-N-[(1S)-1-(furan-2-yl)ethyl]-3-nitrobenzamide
CID 9482035
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide (CID 79027938) is 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide is C[C@H](CO)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide?
The InChIKey is XTGLSVUHWDGZPW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-6(5-14)12-10(15)7-2-3-8(11)9(4-7)13(16)17/h2-4,6,14H,5H2,1H3,(H,12,15)/t6-/m1/s1.
What are the key properties of 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide?
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide has a molecular weight of 303.11 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 79027938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).