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

C17H10BrN5O3 — CID 172980034

IUPAC(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10BrN5O3/c18-9-5-11(24)12-13(14(9)23-22-10(6-19)17(20)21)16(26)8-4-2-1-3-7(8)15(12)25/h1-5,23-24H,(H3,20,21)/b22-10+
InChIKeyREJMPMQMYNHAKP-LSHDLFTRSA-N
MW412.20 g/mol
LogP2.16
Rot. Bonds3

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

(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide (PubChem CID 172980034) has the molecular formula C17H10BrN5O3 and a molecular weight of 412.20 g/mol. Its IUPAC name is (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
PubChem CID172980034
Molecular FormulaC17H10BrN5O3
Molecular Weight412.20 g/mol
Exact Mass411.00
IUPAC Name(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10BrN5O3/c18-9-5-11(24)12-13(14(9)23-22-10(6-19)17(20)21)16(26)8-4-2-1-3-7(8)15(12)25/h1-5,23-24H,(H3,20,21)/b22-10+
InChIKeyREJMPMQMYNHAKP-LSHDLFTRSA-N
XLogP2.16
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 52.16
H-Bond Donors ≤ 54
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': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172977129
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 172977270
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxyphenyl)-3-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977746
(1Z)-2-amino-N-[2-bromo-6-(2-hydroxynaphthalen-1-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976779
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid
CID 172980133
(1Z)-2-amino-N-(4-bromo-2,6-diiodoanilino)-2-iminoethanimidoyl cyanide
CID 172977162
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696
(1Z)-2-amino-N-(6-bromo-2-hydroxy-3-iodoanilino)-2-iminoethanimidoyl cyanide
CID 172976805
(1Z)-2-amino-N-(4,6-dibromo-2-chloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978006
(1Z)-2-amino-N-[2-(3,4-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977146
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide (CID 172980034) is (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
The InChIKey is REJMPMQMYNHAKP-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H10BrN5O3/c18-9-5-11(24)12-13(14(9)23-22-10(6-19)17(20)21)16(26)8-4-2-1-3-7(8)15(12)25/h1-5,23-24H,(H3,20,21)/b22-10+.
What are the key properties of (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide has a molecular weight of 412.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).