2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile

C14H13BrN4O2 — CID 168541791

IUPAC2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
SMILESCC(C)(C)c1cc(Br)c(NC=C(C#N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN4O2/c1-14(2,3)10-4-11(15)13(12(5-10)19(20)21)18-8-9(6-16)7-17/h4-5,8,18H,1-3H3
InChIKeyFBGKLSPLLMEMIB-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.00
Rot. Bonds3

About 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile

2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile (PubChem CID 168541791) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
PubChem CID168541791
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile
SMILESCC(C)(C)c1cc(Br)c(NC=C(C#N)C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN4O2/c1-14(2,3)10-4-11(15)13(12(5-10)19(20)21)18-8-9(6-16)7-17/h4-5,8,18H,1-3H3
InChIKeyFBGKLSPLLMEMIB-UHFFFAOYSA-N
XLogP4.00
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(1Z)-2-amino-N-(2-bromo-4-tert-butyl-6-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172976376
2-[(2,6-dibromo-4-methyl-3-nitroanilino)methylidene]propanedinitrile
CID 168545246
5-bromo-2-(2,2-dicyanoethenylamino)-3-nitrobenzoic acid
CID 168542795
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607464
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
2-(3-bromo-4-nitrophenyl)-2-methylpropanenitrile
CID 170357683

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile (CID 168541791) is 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile is CC(C)(C)c1cc(Br)c(NC=C(C#N)C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile?
The InChIKey is FBGKLSPLLMEMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-14(2,3)10-4-11(15)13(12(5-10)19(20)21)18-8-9(6-16)7-17/h4-5,8,18H,1-3H3.
What are the key properties of 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile?
2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile has a molecular weight of 349.19 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-tert-butyl-6-nitroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).