3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H9BrN6 — CID 169342240

IUPAC3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(Br)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C11H9BrN6/c1-7-2-3-9(12)10(4-7)14-6-8(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyBBHVYZDYZWMIMS-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.25
Rot. Bonds3

About 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342240) has the molecular formula C11H9BrN6 and a molecular weight of 305.14 g/mol. Its IUPAC name is 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342240
Molecular FormulaC11H9BrN6
Molecular Weight305.14 g/mol
Exact Mass304.01
IUPAC Name3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc(Br)c(NC=C(C#N)c2nn[nH]n2)c1
InChIInChI=1S/C11H9BrN6/c1-7-2-3-9(12)10(4-7)14-6-8(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyBBHVYZDYZWMIMS-UHFFFAOYSA-N
XLogP2.25
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.25
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-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylphenyl]pentanamide
CID 169343117
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169346761
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-[5-methyl-2-(2-oxopyrrolidin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345154
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxy-5-methylbenzenesulfonic acid
CID 169345530
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342240) is 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc(Br)c(NC=C(C#N)c2nn[nH]n2)c1.
What is the InChIKey of 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is BBHVYZDYZWMIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN6/c1-7-2-3-9(12)10(4-7)14-6-8(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18).
What are the key properties of 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 305.14 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).