5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile

C14H10BrN3O3 — CID 82858669

IUPAC5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
SMILESCOc1cc(Br)cc(Nc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C14H10BrN3O3/c1-21-13-6-10(15)5-12(7-13)17-11-2-3-14(18(19)20)9(4-11)8-16/h2-7,17H,1H3
InChIKeyZBJJCRXGWQEJGU-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.98
Rot. Bonds4

About 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile

5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile (PubChem CID 82858669) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
PubChem CID82858669
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
SMILESCOc1cc(Br)cc(Nc2ccc([N+](=O)[O-])c(C#N)c2)c1
InChIInChI=1S/C14H10BrN3O3/c1-21-13-6-10(15)5-12(7-13)17-11-2-3-14(18(19)20)9(4-11)8-16/h2-7,17H,1H3
InChIKeyZBJJCRXGWQEJGU-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

4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
CID 82867818
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501336
5-(3-iodoanilino)-2-nitrobenzonitrile
CID 115500923
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile (CID 82858669) is 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile is COc1cc(Br)cc(Nc2ccc([N+](=O)[O-])c(C#N)c2)c1.
What is the InChIKey of 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile?
The InChIKey is ZBJJCRXGWQEJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c1-21-13-6-10(15)5-12(7-13)17-11-2-3-14(18(19)20)9(4-11)8-16/h2-7,17H,1H3.
What are the key properties of 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile?
5-(3-bromo-5-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 5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 82858669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).