7-aminochromen-2-one;(2S)-2-aminopropanoic acid

C12H14N2O4 — CID 87395737

IUPAC7-aminochromen-2-one;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C9H7NO2.C3H7NO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7;1-2(4)3(5)6/h1-5H,10H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyQFWTZRWXMTZBRG-WNQIDUERSA-N
MW250.25 g/mol
LogP0.79
Rot. Bonds1

About 7-aminochromen-2-one;(2S)-2-aminopropanoic acid

7-aminochromen-2-one;(2S)-2-aminopropanoic acid (PubChem CID 87395737) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 7-aminochromen-2-one;(2S)-2-aminopropanoic acid.

Molecular Properties

Compound Name7-aminochromen-2-one;(2S)-2-aminopropanoic acid
PubChem CID87395737
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name7-aminochromen-2-one;(2S)-2-aminopropanoic acid
SMILESC[C@H](N)C(=O)O.Nc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C9H7NO2.C3H7NO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7;1-2(4)3(5)6/h1-5H,10H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyQFWTZRWXMTZBRG-WNQIDUERSA-N
XLogP0.79
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-aminochromen-2-one;ethane
CID 166456004
7-aminochromen-2-one;ethoxyethane
CID 174580965
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
acetic acid;7-hydroxychromen-2-one
CID 88810969
7-amino-3-(1-hydroxyethyl)chromen-2-one
CID 170712344
7-amino-4-methylchromen-2-one;(2S)-2-amino-4-methylpentanoic acid
CID 87290425
7-amino-4-methylchromen-2-one;bis(2-amino-4-methylpentanoic acid)
CID 174593861
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
7-(1-hydroperoxyethyl)chromen-2-one
CID 177070769
(2R)-N-carbamoyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7233690
chromen-2-one;2,6-diaminohexanoic acid
CID 118237796
(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948

Frequently Asked Questions

What is the IUPAC name of 7-aminochromen-2-one;(2S)-2-aminopropanoic acid?
The IUPAC name of 7-aminochromen-2-one;(2S)-2-aminopropanoic acid (CID 87395737) is 7-aminochromen-2-one;(2S)-2-aminopropanoic acid.
What is the SMILES notation for 7-aminochromen-2-one;(2S)-2-aminopropanoic acid?
The canonical SMILES for 7-aminochromen-2-one;(2S)-2-aminopropanoic acid is C[C@H](N)C(=O)O.Nc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-aminochromen-2-one;(2S)-2-aminopropanoic acid?
The InChIKey is QFWTZRWXMTZBRG-WNQIDUERSA-N. The full InChI is InChI=1S/C9H7NO2.C3H7NO2/c10-7-3-1-6-2-4-9(11)12-8(6)5-7;1-2(4)3(5)6/h1-5H,10H2;2H,4H2,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of 7-aminochromen-2-one;(2S)-2-aminopropanoic acid?
7-aminochromen-2-one;(2S)-2-aminopropanoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminochromen-2-one;(2S)-2-aminopropanoic acid is sourced from PubChem (CID 87395737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).