(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride

C13H13ClNO4- — CID 21180090

IUPAC(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
SMILESCc1cc(=O)oc2cc(OC(=O)CCN)ccc12.[Cl-]
InChIInChI=1S/C13H13NO4.ClH/c1-8-6-13(16)18-11-7-9(2-3-10(8)11)17-12(15)4-5-14;/h2-3,6-7H,4-5,14H2,1H3;1H/p-1
InChIKeyDGZMHHKMABZYLO-UHFFFAOYSA-M
MW282.70 g/mol
LogP-1.64
Rot. Bonds3

About (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride

(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride (PubChem CID 21180090) has the molecular formula C13H13ClNO4- and a molecular weight of 282.70 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
PubChem CID21180090
Molecular FormulaC13H13ClNO4-
Molecular Weight282.70 g/mol
Exact Mass282.05
IUPAC Name(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
SMILESCc1cc(=O)oc2cc(OC(=O)CCN)ccc12.[Cl-]
InChIInChI=1S/C13H13NO4.ClH/c1-8-6-13(16)18-11-7-9(2-3-10(8)11)17-12(15)4-5-14;/h2-3,6-7H,4-5,14H2,1H3;1H/p-1
InChIKeyDGZMHHKMABZYLO-UHFFFAOYSA-M
XLogP-1.64
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
(4-methyl-2-oxochromen-7-yl) 2-(2-methoxyphenyl)acetate
CID 9097847
(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24979814
(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-methyl-2-oxochromen-7-yl) 2-(2-chloroanilino)acetate
CID 54771855
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride (CID 21180090) is (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride is Cc1cc(=O)oc2cc(OC(=O)CCN)ccc12.[Cl-].
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride?
The InChIKey is DGZMHHKMABZYLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO4.ClH/c1-8-6-13(16)18-11-7-9(2-3-10(8)11)17-12(15)4-5-14;/h2-3,6-7H,4-5,14H2,1H3;1H/p-1.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride?
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride has a molecular weight of 282.70 g/mol, XLogP of -1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride is sourced from PubChem (CID 21180090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).