4-(methylideneamino)-4H-isochromene-1,3-dione

C10H7NO3 — CID 22956493

IUPAC4-(methylideneamino)-4H-isochromene-1,3-dione
SMILESC=NC1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C10H7NO3/c1-11-8-6-4-2-3-5-7(6)9(12)14-10(8)13/h2-5,8H,1H2
InChIKeyXFVRZQCEQYZENM-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.13
Rot. Bonds1

About 4-(methylideneamino)-4H-isochromene-1,3-dione

4-(methylideneamino)-4H-isochromene-1,3-dione (PubChem CID 22956493) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-(methylideneamino)-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name4-(methylideneamino)-4H-isochromene-1,3-dione
PubChem CID22956493
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name4-(methylideneamino)-4H-isochromene-1,3-dione
SMILESC=NC1C(=O)OC(=O)c2ccccc21
InChIInChI=1S/C10H7NO3/c1-11-8-6-4-2-3-5-7(6)9(12)14-10(8)13/h2-5,8H,1H2
InChIKeyXFVRZQCEQYZENM-UHFFFAOYSA-N
XLogP1.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(isocyanatomethyl)benzoate
CID 122164803
4-Aminoisochroman-3-one
CID 45122445
ethyl 2-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]benzoate
CID 57683666
4-Amino-3,4-dihydroisochromen-1-one
CID 59657921
(4S)-4-(methylideneamino)-4H-isochromene-1,3-dione
CID 59902953
(2S)-2-(methylideneamino)-2-(2-phenylmethoxycarbonylphenyl)acetic acid
CID 59902963
(+/-)-Ethyl 2-(1-azido-2-ethoxy-2-oxoethyl)benzoate
CID 86679089
Benzyl 2-(isocyanatomethyl)benzoate
CID 88312906
4-amino-4H-isochromene-1,3-dione
CID 89006864
4-Nitroso-1,4-dihydroisochromen-3-one
CID 123777913
(4S)-4-amino-4H-isochromene-1,3-dione
CID 141964139
ethyl 2-[(4S)-2-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl]benzoate
CID 145785849

Frequently Asked Questions

What is the IUPAC name of 4-(methylideneamino)-4H-isochromene-1,3-dione?
The IUPAC name of 4-(methylideneamino)-4H-isochromene-1,3-dione (CID 22956493) is 4-(methylideneamino)-4H-isochromene-1,3-dione.
What is the SMILES notation for 4-(methylideneamino)-4H-isochromene-1,3-dione?
The canonical SMILES for 4-(methylideneamino)-4H-isochromene-1,3-dione is C=NC1C(=O)OC(=O)c2ccccc21.
What is the InChIKey of 4-(methylideneamino)-4H-isochromene-1,3-dione?
The InChIKey is XFVRZQCEQYZENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c1-11-8-6-4-2-3-5-7(6)9(12)14-10(8)13/h2-5,8H,1H2.
What are the key properties of 4-(methylideneamino)-4H-isochromene-1,3-dione?
4-(methylideneamino)-4H-isochromene-1,3-dione has a molecular weight of 189.17 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylideneamino)-4H-isochromene-1,3-dione is sourced from PubChem (CID 22956493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).