(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid

C18H9Br2NO5 — CID 18877490

IUPAC(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H9Br2NO5/c19-10-7-11(20)16(21-12(22)5-6-13(23)24)15-14(10)17(25)8-3-1-2-4-9(8)18(15)26/h1-7H,(H,21,22)(H,23,24)/b6-5-
InChIKeyCQNRURNVTYPRIC-WAYWQWQTSA-N
MW479.08 g/mol
LogP3.57
Rot. Bonds3

About (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid

(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 18877490) has the molecular formula C18H9Br2NO5 and a molecular weight of 479.08 g/mol. Its IUPAC name is (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid
PubChem CID18877490
Molecular FormulaC18H9Br2NO5
Molecular Weight479.08 g/mol
Exact Mass476.88
IUPAC Name(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H9Br2NO5/c19-10-7-11(20)16(21-12(22)5-6-13(23)24)15-14(10)17(25)8-3-1-2-4-9(8)18(15)26/h1-7H,(H,21,22)(H,23,24)/b6-5-
InChIKeyCQNRURNVTYPRIC-WAYWQWQTSA-N
XLogP3.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.08
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
CID 18877542
(Z)-4-[(3-chloro-9,10-dioxoanthracen-2-yl)amino]-4-oxobut-2-enoic acid
CID 18877481
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
N-(4-bromo-2-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 154173793
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
N-(4-bromo-1-methyl-9,10-dioxoanthracen-2-yl)acetamide
CID 70367157
N-(4-bromo-2-methyl-9,10-dioxoanthracen-1-yl)-3-oxobutanamide
CID 5083109
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid
CID 57107481
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid (CID 18877490) is (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CQNRURNVTYPRIC-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H9Br2NO5/c19-10-7-11(20)16(21-12(22)5-6-13(23)24)15-14(10)17(25)8-3-1-2-4-9(8)18(15)26/h1-7H,(H,21,22)(H,23,24)/b6-5-.
What are the key properties of (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid?
(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 479.08 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18877490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).