3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C19H11BrN6O2 — CID 169343708

IUPAC3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(Br)c2c(c1NC=C(C#N)c1nn[nH]n1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11BrN6O2/c1-9-6-13(20)14-15(18(28)12-5-3-2-4-11(12)17(14)27)16(9)22-8-10(7-21)19-23-25-26-24-19/h2-6,8,22H,1H3,(H,23,24,25,26)
InChIKeyALQKGDZSBSJVKW-UHFFFAOYSA-N
MW435.24 g/mol
LogP3.02
Rot. Bonds3

About 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343708) has the molecular formula C19H11BrN6O2 and a molecular weight of 435.24 g/mol. Its IUPAC name is 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343708
Molecular FormulaC19H11BrN6O2
Molecular Weight435.24 g/mol
Exact Mass434.01
IUPAC Name3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(Br)c2c(c1NC=C(C#N)c1nn[nH]n1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H11BrN6O2/c1-9-6-13(20)14-15(18(28)12-5-3-2-4-11(12)17(14)27)16(9)22-8-10(7-21)19-23-25-26-24-19/h2-6,8,22H,1H3,(H,23,24,25,26)
InChIKeyALQKGDZSBSJVKW-UHFFFAOYSA-N
XLogP3.02
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346612
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
3-(4,6-dibromo-2-fluoro-3-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346600
3-[4-bromo-2,6-di(propan-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342543
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,4,6-trimethylphenyl]acetamide
CID 169344790
2-bromo-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methylbenzoic acid
CID 169343368
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
3-[[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345516
3-(3-bromo-4-fluoro-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343853
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-5-iodo-3-methylbenzoic acid
CID 169344018

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343708) is 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cc(Br)c2c(c1NC=C(C#N)c1nn[nH]n1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ALQKGDZSBSJVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN6O2/c1-9-6-13(20)14-15(18(28)12-5-3-2-4-11(12)17(14)27)16(9)22-8-10(7-21)19-23-25-26-24-19/h2-6,8,22H,1H3,(H,23,24,25,26).
What are the key properties of 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 435.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).