3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H8BrClN6 — CID 169342415

IUPAC3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(NC=C(C#N)c2nn[nH]n2)ccc(Br)c1Cl
InChIInChI=1S/C11H8BrClN6/c1-6-9(3-2-8(12)10(6)13)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,16,17,18,19)
InChIKeyVOQIBAZUTUJRNE-UHFFFAOYSA-N
MW339.58 g/mol
LogP2.90
Rot. Bonds3

About 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342415) has the molecular formula C11H8BrClN6 and a molecular weight of 339.58 g/mol. Its IUPAC name is 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342415
Molecular FormulaC11H8BrClN6
Molecular Weight339.58 g/mol
Exact Mass337.97
IUPAC Name3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1c(NC=C(C#N)c2nn[nH]n2)ccc(Br)c1Cl
InChIInChI=1S/C11H8BrClN6/c1-6-9(3-2-8(12)10(6)13)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,16,17,18,19)
InChIKeyVOQIBAZUTUJRNE-UHFFFAOYSA-N
XLogP2.90
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 52.90
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-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
3-bromo-6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluorobenzoic acid
CID 169342797
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-methylbenzenesulfonic acid
CID 169346738
3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343406
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342415) is 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1c(NC=C(C#N)c2nn[nH]n2)ccc(Br)c1Cl.
What is the InChIKey of 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is VOQIBAZUTUJRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN6/c1-6-9(3-2-8(12)10(6)13)15-5-7(4-14)11-16-18-19-17-11/h2-3,5,15H,1H3,(H,16,17,18,19).
What are the key properties of 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 339.58 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).