3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H19BrN6 — CID 169342543

IUPAC3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)c1cc(Br)cc(C(C)C)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C16H19BrN6/c1-9(2)13-5-12(17)6-14(10(3)4)15(13)19-8-11(7-18)16-20-22-23-21-16/h5-6,8-10,19H,1-4H3,(H,20,21,22,23)
InChIKeyRRLCSTZYCRTXPQ-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.19
Rot. Bonds5

About 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342543) has the molecular formula C16H19BrN6 and a molecular weight of 375.27 g/mol. Its IUPAC name is 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342543
Molecular FormulaC16H19BrN6
Molecular Weight375.27 g/mol
Exact Mass374.09
IUPAC Name3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC(C)c1cc(Br)cc(C(C)C)c1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C16H19BrN6/c1-9(2)13-5-12(17)6-14(10(3)4)15(13)19-8-11(7-18)16-20-22-23-21-16/h5-6,8-10,19H,1-4H3,(H,20,21,22,23)
InChIKeyRRLCSTZYCRTXPQ-UHFFFAOYSA-N
XLogP4.19
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.19
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-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169346761
3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343708
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
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-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342543) is 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC(C)c1cc(Br)cc(C(C)C)c1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is RRLCSTZYCRTXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6/c1-9(2)13-5-12(17)6-14(10(3)4)15(13)19-8-11(7-18)16-20-22-23-21-16/h5-6,8-10,19H,1-4H3,(H,20,21,22,23).
What are the key properties of 3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 375.27 g/mol, XLogP of 4.19, 5 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-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).