4-acridin-1-yl-2-methylidenebut-3-enoic acid

C18H13NO2 — CID 159188552

IUPAC4-acridin-1-yl-2-methylidenebut-3-enoic acid
SMILESC=C(C=Cc1cccc2nc3ccccc3cc12)C(=O)O
InChIInChI=1S/C18H13NO2/c1-12(18(20)21)9-10-13-6-4-8-17-15(13)11-14-5-2-3-7-16(14)19-17/h2-11H,1H2,(H,20,21)
InChIKeyKNUGHOPDQNOJEL-UHFFFAOYSA-N
MW275.31 g/mol
LogP4.04
Rot. Bonds3

About 4-acridin-1-yl-2-methylidenebut-3-enoic acid

4-acridin-1-yl-2-methylidenebut-3-enoic acid (PubChem CID 159188552) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-acridin-1-yl-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name4-acridin-1-yl-2-methylidenebut-3-enoic acid
PubChem CID159188552
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name4-acridin-1-yl-2-methylidenebut-3-enoic acid
SMILESC=C(C=Cc1cccc2nc3ccccc3cc12)C(=O)O
InChIInChI=1S/C18H13NO2/c1-12(18(20)21)9-10-13-6-4-8-17-15(13)11-14-5-2-3-7-16(14)19-17/h2-11H,1H2,(H,20,21)
InChIKeyKNUGHOPDQNOJEL-UHFFFAOYSA-N
XLogP4.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(2-acridin-1-ylethenyl)aniline
CID 159894028
3-(2-acridin-4-ylphenyl)-1-phenylprop-2-en-1-one
CID 163359169
azane;2-methylidene-4-phenylbut-3-enoic acid
CID 173161880
3-anthracen-1-ylprop-2-enamide
CID 118453469
acridine-1-carbonyl acridine-1-carboxylate
CID 54394686
3-tetracen-1-ylprop-2-enamide
CID 118453445
bis(2-aminoacridin-1-yl)methanone
CID 175429636
2-aminoacridine-1-carboxylic acid
CID 122423819
(1E)-1-naphthalen-1-ylpenta-1,4-dien-3-one
CID 21417039
acridine-1-sulfinic acid
CID 91240554
acridine-1,2-dicarboxamide
CID 154155519
methyl acridine-1-carboxylate
CID 54560619

Frequently Asked Questions

What is the IUPAC name of 4-acridin-1-yl-2-methylidenebut-3-enoic acid?
The IUPAC name of 4-acridin-1-yl-2-methylidenebut-3-enoic acid (CID 159188552) is 4-acridin-1-yl-2-methylidenebut-3-enoic acid.
What is the SMILES notation for 4-acridin-1-yl-2-methylidenebut-3-enoic acid?
The canonical SMILES for 4-acridin-1-yl-2-methylidenebut-3-enoic acid is C=C(C=Cc1cccc2nc3ccccc3cc12)C(=O)O.
What is the InChIKey of 4-acridin-1-yl-2-methylidenebut-3-enoic acid?
The InChIKey is KNUGHOPDQNOJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-12(18(20)21)9-10-13-6-4-8-17-15(13)11-14-5-2-3-7-16(14)19-17/h2-11H,1H2,(H,20,21).
What are the key properties of 4-acridin-1-yl-2-methylidenebut-3-enoic acid?
4-acridin-1-yl-2-methylidenebut-3-enoic acid has a molecular weight of 275.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acridin-1-yl-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 159188552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).