3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H11BrN6 — CID 169346655

IUPAC3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(Br)cc(C)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H11BrN6/c1-7-3-10(13)4-8(2)11(7)15-6-9(5-14)12-16-18-19-17-12/h3-4,6,15H,1-2H3,(H,16,17,18,19)
InChIKeyUHPCKURPYNYRPJ-UHFFFAOYSA-N
MW319.17 g/mol
LogP2.56
Rot. Bonds3

About 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346655) has the molecular formula C12H11BrN6 and a molecular weight of 319.17 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346655
Molecular FormulaC12H11BrN6
Molecular Weight319.17 g/mol
Exact Mass318.02
IUPAC Name3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(Br)cc(C)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H11BrN6/c1-7-3-10(13)4-8(2)11(7)15-6-9(5-14)12-16-18-19-17-12/h3-4,6,15H,1-2H3,(H,16,17,18,19)
InChIKeyUHPCKURPYNYRPJ-UHFFFAOYSA-N
XLogP2.56
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342543
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide
CID 169344790
3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343708
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
CID 169344018
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346655) is 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cc(Br)cc(C)c1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is UHPCKURPYNYRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN6/c1-7-3-10(13)4-8(2)11(7)15-6-9(5-14)12-16-18-19-17-12/h3-4,6,15H,1-2H3,(H,16,17,18,19).
What are the key properties of 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 319.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).