1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one

C10H9BrClNO3 — CID 131412633

IUPAC1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO3/c11-5-9(14)4-8-3-7(6-12)1-2-10(8)13(15)16/h1-3H,4-6H2
InChIKeyNTXYEQIATWXURR-UHFFFAOYSA-N
MW306.54 g/mol
LogP2.84
Rot. Bonds5

About 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one

1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one (PubChem CID 131412633) has the molecular formula C10H9BrClNO3 and a molecular weight of 306.54 g/mol. Its IUPAC name is 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one
PubChem CID131412633
Molecular FormulaC10H9BrClNO3
Molecular Weight306.54 g/mol
Exact Mass304.95
IUPAC Name1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one
SMILESO=C(CBr)Cc1cc(CCl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrClNO3/c11-5-9(14)4-8-3-7(6-12)1-2-10(8)13(15)16/h1-3H,4-6H2
InChIKeyNTXYEQIATWXURR-UHFFFAOYSA-N
XLogP2.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-bromo-3-[3-(bromomethyl)-4-nitrophenyl]propan-2-one
CID 131512960
1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
CID 134616508
1-bromo-3-[4-(chloromethyl)-2-methylphenyl]propan-2-one
CID 131401684
2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787
1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
CID 134616362
3-(chloromethyl)-4-nitrophenol
CID 15065078
(3-ethyl-4-nitrophenyl)methanamine
CID 168908904
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
1-(5-chloro-2-nitrophenyl)-3-methoxypropan-2-one
CID 115472034
2-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 79555347

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one?
The IUPAC name of 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one (CID 131412633) is 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one?
The canonical SMILES for 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one is O=C(CBr)Cc1cc(CCl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one?
The InChIKey is NTXYEQIATWXURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO3/c11-5-9(14)4-8-3-7(6-12)1-2-10(8)13(15)16/h1-3H,4-6H2.
What are the key properties of 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one?
1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one has a molecular weight of 306.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one is sourced from PubChem (CID 131412633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).