[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium

C12H11ClNO5+ — CID 102072648

IUPAC[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium
SMILES[NH3+][C@@H](Cc1cc(=O)oc2cc(O)c(Cl)cc12)C(=O)O
InChIInChI=1S/C12H10ClNO5/c13-7-3-6-5(1-8(14)12(17)18)2-11(16)19-10(6)4-9(7)15/h2-4,8,15H,1,14H2,(H,17,18)/p+1/t8-/m0/s1
InChIKeyXHSMCLYNMSUUBM-QMMMGPOBSA-O
MW284.68 g/mol
LogP0.39
Rot. Bonds3

About [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium

[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium (PubChem CID 102072648) has the molecular formula C12H11ClNO5+ and a molecular weight of 284.68 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium
PubChem CID102072648
Molecular FormulaC12H11ClNO5+
Molecular Weight284.68 g/mol
Exact Mass284.03
IUPAC Name[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium
SMILES[NH3+][C@@H](Cc1cc(=O)oc2cc(O)c(Cl)cc12)C(=O)O
InChIInChI=1S/C12H10ClNO5/c13-7-3-6-5(1-8(14)12(17)18)2-11(16)19-10(6)4-9(7)15/h2-4,8,15H,1,14H2,(H,17,18)/p+1/t8-/m0/s1
InChIKeyXHSMCLYNMSUUBM-QMMMGPOBSA-O
XLogP0.39
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-carboxy-2-(5-hydroxy-7-methoxy-2-oxochromen-4-yl)ethyl]azanium
CID 102072650
6-chloro-7-hydroxy-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 56809798
2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
CID 11425736
2-amino-4-(6-fluoro-7-hydroxy-2-oxochromen-4-yl)butanoic acid
CID 102235108
6,7-dichloro-4-hydroxychromen-2-one
CID 54738246
6-chloro-4-[[4-(4-chlorobenzoyl)piperidin-1-yl]methyl]-7-hydroxychromen-2-one
CID 99802605
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
(2S)-2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 6351888
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
(2R)-2-amino-3-(6,7-dimethoxy-2-oxochromen-4-yl)propanoic acid
CID 15337094
6-chloro-7-hydroxy-2,3-dimethylchromen-4-one
CID 15482447
6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one
CID 100664792

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium?
The IUPAC name of [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium (CID 102072648) is [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium.
What is the SMILES notation for [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium?
The canonical SMILES for [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium is [NH3+][C@@H](Cc1cc(=O)oc2cc(O)c(Cl)cc12)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium?
The InChIKey is XHSMCLYNMSUUBM-QMMMGPOBSA-O. The full InChI is InChI=1S/C12H10ClNO5/c13-7-3-6-5(1-8(14)12(17)18)2-11(16)19-10(6)4-9(7)15/h2-4,8,15H,1,14H2,(H,17,18)/p+1/t8-/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium?
[(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium has a molecular weight of 284.68 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-2-(6-chloro-7-hydroxy-2-oxochromen-4-yl)ethyl]azanium is sourced from PubChem (CID 102072648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).