2-(2-methoxy-4-nitrobenzoyl)butanenitrile

C12H12N2O4 — CID 104783458

IUPAC2-(2-methoxy-4-nitrobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H12N2O4/c1-3-8(7-13)12(15)10-5-4-9(14(16)17)6-11(10)18-2/h4-6,8H,3H2,1-2H3
InChIKeyPMBGXGVYVWBQPI-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.34
Rot. Bonds5

About 2-(2-methoxy-4-nitrobenzoyl)butanenitrile

2-(2-methoxy-4-nitrobenzoyl)butanenitrile (PubChem CID 104783458) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-(2-methoxy-4-nitrobenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(2-methoxy-4-nitrobenzoyl)butanenitrile
PubChem CID104783458
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-(2-methoxy-4-nitrobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H12N2O4/c1-3-8(7-13)12(15)10-5-4-9(14(16)17)6-11(10)18-2/h4-6,8H,3H2,1-2H3
InChIKeyPMBGXGVYVWBQPI-UHFFFAOYSA-N
XLogP2.34
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', '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

N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373
2-(2,4,5-trimethoxybenzoyl)butanenitrile
CID 43670546
2-methoxy-4-nitrobenzoate
CID 6995516
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674
N-(2-cyanoethyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783369
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-nitrobenzoyl)butanenitrile?
The IUPAC name of 2-(2-methoxy-4-nitrobenzoyl)butanenitrile (CID 104783458) is 2-(2-methoxy-4-nitrobenzoyl)butanenitrile.
What is the SMILES notation for 2-(2-methoxy-4-nitrobenzoyl)butanenitrile?
The canonical SMILES for 2-(2-methoxy-4-nitrobenzoyl)butanenitrile is CCC(C#N)C(=O)c1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(2-methoxy-4-nitrobenzoyl)butanenitrile?
The InChIKey is PMBGXGVYVWBQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-8(7-13)12(15)10-5-4-9(14(16)17)6-11(10)18-2/h4-6,8H,3H2,1-2H3.
What are the key properties of 2-(2-methoxy-4-nitrobenzoyl)butanenitrile?
2-(2-methoxy-4-nitrobenzoyl)butanenitrile has a molecular weight of 248.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-nitrobenzoyl)butanenitrile is sourced from PubChem (CID 104783458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).