(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide

C18H12BrN5O2 — CID 172977129

IUPAC(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12BrN5O2/c1-8-6-11(19)13-14(15(8)24-23-12(7-20)18(21)22)17(26)10-5-3-2-4-9(10)16(13)25/h2-6,24H,1H3,(H3,21,22)/b23-12+
InChIKeyZKJIXINCLKZCCZ-FSJBWODESA-N
MW410.23 g/mol
LogP2.76
Rot. Bonds3

About (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172977129) has the molecular formula C18H12BrN5O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172977129
Molecular FormulaC18H12BrN5O2
Molecular Weight410.23 g/mol
Exact Mass409.02
IUPAC Name(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H12BrN5O2/c1-8-6-11(19)13-14(15(8)24-23-12(7-20)18(21)22)17(26)10-5-3-2-4-9(10)16(13)25/h2-6,24H,1H3,(H3,21,22)/b23-12+
InChIKeyZKJIXINCLKZCCZ-FSJBWODESA-N
XLogP2.76
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide (CID 172977129) is (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(C)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is ZKJIXINCLKZCCZ-FSJBWODESA-N. The full InChI is InChI=1S/C18H12BrN5O2/c1-8-6-11(19)13-14(15(8)24-23-12(7-20)18(21)22)17(26)10-5-3-2-4-9(10)16(13)25/h2-6,24H,1H3,(H3,21,22)/b23-12+.
What are the key properties of (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 410.23 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).