3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one

C14H16N2O2 — CID 95242333

IUPAC3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\[C@@H](C)CN)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H16N2O2/c1-9(8-15)16-10(2)12-7-11-5-3-4-6-13(11)18-14(12)17/h3-7,9H,8,15H2,1-2H3/b16-10+/t9-/m0/s1
InChIKeyWIPQPVVKYRRTJB-RKMZRFOKSA-N
MW244.29 g/mol
LogP1.95
Rot. Bonds3

About 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one

3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 95242333) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
PubChem CID95242333
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\[C@@H](C)CN)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H16N2O2/c1-9(8-15)16-10(2)12-7-11-5-3-4-6-13(11)18-14(12)17/h3-7,9H,8,15H2,1-2H3/b16-10+/t9-/m0/s1
InChIKeyWIPQPVVKYRRTJB-RKMZRFOKSA-N
XLogP1.95
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
N-(1-amino-4-methylpentan-2-yl)-2-oxochromene-3-carboxamide;hydrochloride
CID 119586750
3-[N-(2-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 2751679
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one (CID 95242333) is 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one is C/C(=N\[C@@H](C)CN)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is WIPQPVVKYRRTJB-RKMZRFOKSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(8-15)16-10(2)12-7-11-5-3-4-6-13(11)18-14(12)17/h3-7,9H,8,15H2,1-2H3/b16-10+/t9-/m0/s1.
What are the key properties of 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one?
3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 244.29 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2S)-1-aminopropan-2-yl]-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 95242333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).