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

C10H7BrN2O4 — CID 171027411

IUPAC5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
SMILESCOc1cc(C(=O)CBr)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O4/c1-17-9-3-6(8(14)4-11)2-7(5-12)10(9)13(15)16/h2-3H,4H2,1H3
InChIKeyPYBWCJJRSQRTDS-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.05
Rot. Bonds4

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

5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile (PubChem CID 171027411) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
PubChem CID171027411
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Name5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile
SMILESCOc1cc(C(=O)CBr)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H7BrN2O4/c1-17-9-3-6(8(14)4-11)2-7(5-12)10(9)13(15)16/h2-3H,4H2,1H3
InChIKeyPYBWCJJRSQRTDS-UHFFFAOYSA-N
XLogP2.05
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-acetyl-3-methoxy-2-nitrobenzonitrile
CID 131302594
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
3-amino-5-(2-bromoacetyl)-2-nitrobenzonitrile
CID 171014112
5-(2-bromoacetyl)-3-iodo-2-methoxybenzonitrile
CID 171025343
3-(2-chloroacetyl)-4-methoxy-2-nitrobenzonitrile
CID 171027664
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
5-methoxy-4-nitropyridine-3-carbonitrile
CID 130938715
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
5-(2-bromoacetyl)-2,3-dihydroxybenzonitrile
CID 21459065
3-cyano-6-methoxy-2-nitrobenzoyl chloride
CID 171027372

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile?
The IUPAC name of 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile (CID 171027411) is 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile is COc1cc(C(=O)CBr)cc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile?
The InChIKey is PYBWCJJRSQRTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c1-17-9-3-6(8(14)4-11)2-7(5-12)10(9)13(15)16/h2-3H,4H2,1H3.
What are the key properties of 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile?
5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile has a molecular weight of 299.08 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoacetyl)-3-methoxy-2-nitrobenzonitrile is sourced from PubChem (CID 171027411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).