(E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium

C11H10N3O3+ — CID 171377140

IUPAC(E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium
SMILESNC(=O)/[NH+]=C/[C@@H]1C(=O)Nc2ccccc2C1=O
InChIInChI=1S/C11H9N3O3/c12-11(17)13-5-7-9(15)6-3-1-2-4-8(6)14-10(7)16/h1-5,7H,(H2,12,17)(H,14,16)/p+1/b13-5+/t7-/m0/s1
InChIKeyUKBPBJDLUKEZLS-PBUYIFKYSA-O
MW232.22 g/mol
LogP-1.33
Rot. Bonds1

About (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium

(E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium (PubChem CID 171377140) has the molecular formula C11H10N3O3+ and a molecular weight of 232.22 g/mol. Its IUPAC name is (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium.

Molecular Properties

Compound Name(E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium
PubChem CID171377140
Molecular FormulaC11H10N3O3+
Molecular Weight232.22 g/mol
Exact Mass232.07
IUPAC Name(E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium
SMILESNC(=O)/[NH+]=C/[C@@H]1C(=O)Nc2ccccc2C1=O
InChIInChI=1S/C11H9N3O3/c12-11(17)13-5-7-9(15)6-3-1-2-4-8(6)14-10(7)16/h1-5,7H,(H2,12,17)(H,14,16)/p+1/b13-5+/t7-/m0/s1
InChIKeyUKBPBJDLUKEZLS-PBUYIFKYSA-O
XLogP-1.33
TPSA103.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium with MolForge

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Related Compounds

(3S)-3-phenyl-1H-quinoline-2,4-dione
CID 51552290
(3R)-3-(methylamino)-1H-quinoline-2,4-dione
CID 7260871
(2Z)-2-(2-oxo-3,4-dihydro-1H-1,4-benzodiazepin-5-ylidene)acetamide
CID 67038911
2-(4-oxo-3-prop-2-enyl-2,3-dihydro-1H-quinolin-2-yl)acetamide
CID 89210253
ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate
CID 59851585
7-chloro-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxamide
CID 13386708
2-amino-1,2-dihydroindol-3-one;hydrochloride
CID 146048624
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
N-hydroxy-2-(6-oxo-5H-benzo[c][1]benzazepin-11-ylidene)acetamide
CID 72560727
(3Z)-3-[(3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propylidene]-1H-indol-2-one
CID 6289582
1,3-dioxo-4H-isoquinoline-4-carbaldehyde
CID 21434491
11H-benzo[c][1,5]benzothiazocine-6,12-dione
CID 134879076

Frequently Asked Questions

What is the IUPAC name of (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium?
The IUPAC name of (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium (CID 171377140) is (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium.
What is the SMILES notation for (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium?
The canonical SMILES for (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium is NC(=O)/[NH+]=C/[C@@H]1C(=O)Nc2ccccc2C1=O.
What is the InChIKey of (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium?
The InChIKey is UKBPBJDLUKEZLS-PBUYIFKYSA-O. The full InChI is InChI=1S/C11H9N3O3/c12-11(17)13-5-7-9(15)6-3-1-2-4-8(6)14-10(7)16/h1-5,7H,(H2,12,17)(H,14,16)/p+1/b13-5+/t7-/m0/s1.
What are the key properties of (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium?
(E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium has a molecular weight of 232.22 g/mol, XLogP of -1.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-carbamoyl-[[(3S)-2,4-dioxo-1H-quinolin-3-yl]methylidene]azanium is sourced from PubChem (CID 171377140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).