(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C16H17BrN2O5 — CID 98085965

IUPAC(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cc([N+](=O)[O-])ccc1Br)OC2=O
InChIInChI=1S/C16H17BrN2O5/c1-14(2)15(3)6-7-16(14,24-13(15)21)12(20)18-11-8-9(19(22)23)4-5-10(11)17/h4-5,8H,6-7H2,1-3H3,(H,18,20)/t15-,16-/m1/s1
InChIKeyVFENXSBMYVPBTO-HZPDHXFCSA-N
MW397.23 g/mol
LogP3.42
Rot. Bonds3

About (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98085965) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98085965
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cc([N+](=O)[O-])ccc1Br)OC2=O
InChIInChI=1S/C16H17BrN2O5/c1-14(2)15(3)6-7-16(14,24-13(15)21)12(20)18-11-8-9(19(22)23)4-5-10(11)17/h4-5,8H,6-7H2,1-3H3,(H,18,20)/t15-,16-/m1/s1
InChIKeyVFENXSBMYVPBTO-HZPDHXFCSA-N
XLogP3.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1326734
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
(1R,4R)-N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6555092
(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98086008
N-(2-bromo-5-nitrophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728737
(1R,4R)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558833
N-hydroxy-2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzeneamine oxide
CID 163125569
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4S)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 27307651
(1R,4R)-4,7,7-trimethyl-N-(2-methylquinolin-4-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98153010
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 98085965) is (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C)CC[C@]1(C(=O)Nc1cc([N+](=O)[O-])ccc1Br)OC2=O.
What is the InChIKey of (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is VFENXSBMYVPBTO-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-14(2)15(3)6-7-16(14,24-13(15)21)12(20)18-11-8-9(19(22)23)4-5-10(11)17/h4-5,8H,6-7H2,1-3H3,(H,18,20)/t15-,16-/m1/s1.
What are the key properties of (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 397.23 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98085965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).