2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde

C10H8BrNO5 — CID 171023169

IUPAC2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])cc(C=O)c1C(=O)CBr
InChIInChI=1S/C10H8BrNO5/c1-17-9-3-7(12(15)16)2-6(5-13)10(9)8(14)4-11/h2-3,5H,4H2,1H3
InChIKeyNHZWJULGNAYZEL-UHFFFAOYSA-N
MW302.08 g/mol
LogP1.99
Rot. Bonds5

About 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde

2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde (PubChem CID 171023169) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
PubChem CID171023169
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Name2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])cc(C=O)c1C(=O)CBr
InChIInChI=1S/C10H8BrNO5/c1-17-9-3-7(12(15)16)2-6(5-13)10(9)8(14)4-11/h2-3,5H,4H2,1H3
InChIKeyNHZWJULGNAYZEL-UHFFFAOYSA-N
XLogP1.99
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

2-(2-bromoacetyl)-5-iodo-3-methoxybenzaldehyde
CID 171015273
2-(2-formyl-6-methoxy-4-nitrophenyl)acetic acid
CID 171023666
2-bromo-1-(2-iodo-3-methoxy-5-nitrophenyl)ethanone
CID 171011664
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171023140
2-methoxy-4-nitrobenzaldehyde
CID 2759599
(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
2-formyl-3-methoxy-5-nitrobenzoic acid
CID 171023213
3-formyl-2-methoxy-5-nitrobenzamide
CID 171022744
2-bromo-1-(3-bromo-2-methoxy-5-nitrophenyl)ethanone
CID 171008067
2-[(5-bromo-2-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8808860
(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate
CID 7364294
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
CID 171024715

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde?
The IUPAC name of 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde (CID 171023169) is 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde?
The canonical SMILES for 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde is COc1cc([N+](=O)[O-])cc(C=O)c1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde?
The InChIKey is NHZWJULGNAYZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO5/c1-17-9-3-7(12(15)16)2-6(5-13)10(9)8(14)4-11/h2-3,5H,4H2,1H3.
What are the key properties of 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde?
2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde has a molecular weight of 302.08 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde is sourced from PubChem (CID 171023169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).