(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol

C28H30Br2N6O2 — CID 158545642

IUPAC(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol
SMILESCCO.[C-]#[N+]/C(C#N)=C(\Cc1cccc(Br)c1)OC.[C-]#[N+]c1c(Cc2cccc(Br)c2)nn(C(C)C)c1N
InChIInChI=1S/C14H15BrN4.C12H9BrN2O.C2H6O/c1-9(2)19-14(16)13(17-3)12(18-19)8-10-5-4-6-11(15)7-10;1-15-11(8-14)12(16-2)7-9-4-3-5-10(13)6-9;1-2-3/h4-7,9H,8,16H2,1-2H3;3-6H,7H2,2H3;3H,2H2,1H3/b;12-11+;
InChIKeyHPBPRLSWWCDRTN-ITTKMUPFSA-N
MW642.40 g/mol
LogP7.24
Rot. Bonds6

About (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol

(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol (PubChem CID 158545642) has the molecular formula C28H30Br2N6O2 and a molecular weight of 642.40 g/mol. Its IUPAC name is (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol.

Molecular Properties

Compound Name(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol
PubChem CID158545642
Molecular FormulaC28H30Br2N6O2
Molecular Weight642.40 g/mol
Exact Mass640.08
IUPAC Name(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol
SMILESCCO.[C-]#[N+]/C(C#N)=C(\Cc1cccc(Br)c1)OC.[C-]#[N+]c1c(Cc2cccc(Br)c2)nn(C(C)C)c1N
InChIInChI=1S/C14H15BrN4.C12H9BrN2O.C2H6O/c1-9(2)19-14(16)13(17-3)12(18-19)8-10-5-4-6-11(15)7-10;1-15-11(8-14)12(16-2)7-9-4-3-5-10(13)6-9;1-2-3/h4-7,9H,8,16H2,1-2H3;3-6H,7H2,2H3;3H,2H2,1H3/b;12-11+;
InChIKeyHPBPRLSWWCDRTN-ITTKMUPFSA-N
XLogP7.24
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.40
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethanol;(E)-2-isocyano-3-methoxy-3-(3-nitrophenyl)prop-2-enenitrile;4-isocyano-3-(3-nitrophenyl)-1-propan-2-ylpyrazol-5-amine
CID 162034626
ethyl 4-[(3-bromophenyl)methyl]-5-methyl-1,3-oxazole-2-carboxylate
CID 86711486
5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile
CID 100762712
5-amino-3-(methoxymethyl)-1-propan-2-ylpyrazole-4-carbonitrile
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methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
CID 124528474
1-(3-bromophenyl)-3-ethyl-3-methoxypentan-2-one
CID 116747441
3-[(3-bromophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113300974
1-(3-bromophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82869984
5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 63276647
N-[(2R)-1-aminopropan-2-yl]-2-(3-bromophenyl)acetamide
CID 104873054
methyl (2E)-3-(3-bromophenyl)-2-hydroxyiminopropanoate
CID 66560549
2-(3-bromophenyl)-N-[(2R)-pentan-2-yl]acetamide
CID 100699011

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol?
The IUPAC name of (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol (CID 158545642) is (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol.
What is the SMILES notation for (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol?
The canonical SMILES for (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol is CCO.[C-]#[N+]/C(C#N)=C(\Cc1cccc(Br)c1)OC.[C-]#[N+]c1c(Cc2cccc(Br)c2)nn(C(C)C)c1N.
What is the InChIKey of (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol?
The InChIKey is HPBPRLSWWCDRTN-ITTKMUPFSA-N. The full InChI is InChI=1S/C14H15BrN4.C12H9BrN2O.C2H6O/c1-9(2)19-14(16)13(17-3)12(18-19)8-10-5-4-6-11(15)7-10;1-15-11(8-14)12(16-2)7-9-4-3-5-10(13)6-9;1-2-3/h4-7,9H,8,16H2,1-2H3;3-6H,7H2,2H3;3H,2H2,1H3/b;12-11+;.
What are the key properties of (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol?
(E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol has a molecular weight of 642.40 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromophenyl)-2-isocyano-3-methoxybut-2-enenitrile;3-[(3-bromophenyl)methyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine;ethanol is sourced from PubChem (CID 158545642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).