3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one

C11H12BrNO4 — CID 134624811

IUPAC3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
SMILESCCOc1cc(C(=O)CCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrNO4/c1-2-17-10-6-8(11(14)3-4-12)5-9(7-10)13(15)16/h5-7H,2-4H2,1H3
InChIKeyKRCYHMBNSASJKQ-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.96
Rot. Bonds6

About 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one

3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one (PubChem CID 134624811) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
PubChem CID134624811
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one
SMILESCCOc1cc(C(=O)CCBr)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrNO4/c1-2-17-10-6-8(11(14)3-4-12)5-9(7-10)13(15)16/h5-7H,2-4H2,1H3
InChIKeyKRCYHMBNSASJKQ-UHFFFAOYSA-N
XLogP2.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-bromo-1-(3-ethoxy-5-hydroxyphenyl)propan-1-one
CID 134624807
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
1,3-dinitro-5-(nitromethoxy)benzene
CID 57227824
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
3-bromo-1-(3-bromo-5-methoxyphenyl)propan-1-one
CID 134658371
2-[[2-(3-ethoxy-5-nitroanilino)acetyl]amino]acetic acid
CID 80742748
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
CID 107484162
2-(3-ethoxy-5-nitroanilino)-2-methylpropanamide
CID 80724693
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one (CID 134624811) is 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one is CCOc1cc(C(=O)CCBr)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one?
The InChIKey is KRCYHMBNSASJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-2-17-10-6-8(11(14)3-4-12)5-9(7-10)13(15)16/h5-7H,2-4H2,1H3.
What are the key properties of 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one?
3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one has a molecular weight of 302.12 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-ethoxy-5-nitrophenyl)propan-1-one is sourced from PubChem (CID 134624811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).