4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile

C14H10BrN3O3 — CID 82858663

IUPAC4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)c([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C14H10BrN3O3/c1-21-14-7-11(4-5-12(14)15)17-10-3-2-9(8-16)13(6-10)18(19)20/h2-7,17H,1H3
InChIKeyWRHIIQRUHPJMMG-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.98
Rot. Bonds4

About 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile

4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile (PubChem CID 82858663) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
PubChem CID82858663
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
SMILESCOc1cc(Nc2ccc(C#N)c([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C14H10BrN3O3/c1-21-14-7-11(4-5-12(14)15)17-10-3-2-9(8-16)13(6-10)18(19)20/h2-7,17H,1H3
InChIKeyWRHIIQRUHPJMMG-UHFFFAOYSA-N
XLogP3.98
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681
4-(4-bromo-3-methoxyanilino)-2-fluorobenzonitrile
CID 82867493
2-amino-5-(4-bromo-3-methoxyanilino)benzonitrile
CID 82857794
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
CID 82858669
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile?
The IUPAC name of 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile (CID 82858663) is 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile?
The canonical SMILES for 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile is COc1cc(Nc2ccc(C#N)c([N+](=O)[O-])c2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile?
The InChIKey is WRHIIQRUHPJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c1-21-14-7-11(4-5-12(14)15)17-10-3-2-9(8-16)13(6-10)18(19)20/h2-7,17H,1H3.
What are the key properties of 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile?
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile has a molecular weight of 348.16 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 82858663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).