3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H19Br2N7O — CID 169342404

IUPAC3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(Br)cc(Br)cc1CNC1CCC(O)CC1)c1nn[nH]n1
InChIInChI=1S/C17H19Br2N7O/c18-12-5-10(8-21-13-1-3-14(27)4-2-13)16(15(19)6-12)22-9-11(7-20)17-23-25-26-24-17/h5-6,9,13-14,21-22,27H,1-4,8H2,(H,23,24,25,26)
InChIKeyXGMRKYFYZYMADF-UHFFFAOYSA-N
MW497.20 g/mol
LogP3.09
Rot. Bonds6

About 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342404) has the molecular formula C17H19Br2N7O and a molecular weight of 497.20 g/mol. Its IUPAC name is 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342404
Molecular FormulaC17H19Br2N7O
Molecular Weight497.20 g/mol
Exact Mass495.00
IUPAC Name3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(Br)cc(Br)cc1CNC1CCC(O)CC1)c1nn[nH]n1
InChIInChI=1S/C17H19Br2N7O/c18-12-5-10(8-21-13-1-3-14(27)4-2-13)16(15(19)6-12)22-9-11(7-20)17-23-25-26-24-17/h5-6,9,13-14,21-22,27H,1-4,8H2,(H,23,24,25,26)
InChIKeyXGMRKYFYZYMADF-UHFFFAOYSA-N
XLogP3.09
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.20
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-bromo-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-fluorobenzoic acid
CID 169342993
4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol
CID 153427955
3-(3-bromo-2-fluoro-6-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346711
3-(2-bromo-6-chloro-4-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343660
3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346612
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol
CID 169352114
3-(2,4-dibromo-3-fluoro-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346290
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342404) is 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(Br)cc(Br)cc1CNC1CCC(O)CC1)c1nn[nH]n1.
What is the InChIKey of 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is XGMRKYFYZYMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2N7O/c18-12-5-10(8-21-13-1-3-14(27)4-2-13)16(15(19)6-12)22-9-11(7-20)17-23-25-26-24-17/h5-6,9,13-14,21-22,27H,1-4,8H2,(H,23,24,25,26).
What are the key properties of 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 497.20 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).