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

C12H10BrClN6O — CID 169343406

IUPAC3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1c(Br)cc(Cl)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H10BrClN6O/c1-2-21-11-9(13)3-8(14)4-10(11)16-6-7(5-15)12-17-19-20-18-12/h3-4,6,16H,2H2,1H3,(H,17,18,19,20)
InChIKeyYGIAHZRSGUBAEB-UHFFFAOYSA-N
MW369.61 g/mol
LogP2.99
Rot. Bonds5

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

3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343406) has the molecular formula C12H10BrClN6O and a molecular weight of 369.61 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343406
Molecular FormulaC12H10BrClN6O
Molecular Weight369.61 g/mol
Exact Mass367.98
IUPAC Name3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCOc1c(Br)cc(Cl)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C12H10BrClN6O/c1-2-21-11-9(13)3-8(14)4-10(11)16-6-7(5-15)12-17-19-20-18-12/h3-4,6,16H,2H2,1H3,(H,17,18,19,20)
InChIKeyYGIAHZRSGUBAEB-UHFFFAOYSA-N
XLogP2.99
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.61
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
3-[2-ethoxy-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343030
3-[2-chloro-5-(4-ethoxybenzoyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345826
3-(2,3,4,5-tetrachloroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342941
5-chloro-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-hydroxybenzenesulfonic acid
CID 169346820
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169338504
3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342543

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343406) is 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCOc1c(Br)cc(Cl)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is YGIAHZRSGUBAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN6O/c1-2-21-11-9(13)3-8(14)4-10(11)16-6-7(5-15)12-17-19-20-18-12/h3-4,6,16H,2H2,1H3,(H,17,18,19,20).
What are the key properties of 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 369.61 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).